Download or read book Development of Methods to Simulate Resonance Raman Spectra Employing Density Functional Theory written by John Francis Gaff and published by . This book was released on 2011 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Resonance Raman Time Resolved Resonance Raman and Density Functional Theory Study of Benzoin Diethyl Phosphate Selected P Hydroxy and P Methoxy Substituted Phenacyl Ester Phototrigger and Model Compounds written by Wing-Sum Chan and published by . This book was released on 2017-01-27 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Resonance Raman, Time-resolved Resonance Raman and Density Functional Theory Study of Benzoin Diethyl Phosphate, Selected P-Hydroxy and P-methoxy Substituted Phenacyl Ester Phototrigger and Model Compounds" by Wing-sum, Chan, 陳穎心, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: RESONANCE RAMAN, TIME-RESOLVED RESONANCE RAMAN AND DENSITY FUNCTIONAL THEORY STUDY OF BENZOIN DIETHYL PHOSPHATE, SELECTED P-HYDROXY AND P-METHOXY SUBSTITUTED PHENACYL ESTER PHOTOTRIGGER AND MODEL COMPOUNDS Submitted by Wing Sum CHAN for the degree of Doctor of Philosophy at The University of Hong Kong in August 2005 Resonance Raman (RR) spectroscopy and density functional theory (DFT) calculations were done to characterize the structure and dynamics of selected phototrigger and model compounds. Nanosecond time-resolved resonance Raman (ns-TR ) spectra of p-hydroxyphenacyl diethyl phosphate (HPDP), 4-methxoyphenacyl diethyl phosphate (MPDP) and its model compound 4''-methoxyacetophenone (MPA) in acetonitrile and in the water/acetonitrile mixed solvents are reported. The results from the DFT calculations and the ns-TR spectra indicate hydrogen-bonding leads to substantial modification of both the electronic properties and structural conformation of the triplet state MAP molecule. The free triplet MAP molecule was found to have a slightly twisted geometry with a delocalized ππ* character whereas the H-bonded MAP complex has a planar geometry with a significant ring localized biradical ππ nature. A strong solvent effect on the triplet quenching dynamics was observed for the HPDP molecule. This in conjunction with the leaving group dependence of the triplet decay observed in HPDP and related molecules are consistent with a solvent assisted triplet heterolytic cleavage pathway for the HPDP photodeprotection reaction. Intermolecular hydrogen-bonding of the HPDP molecule with the solvent water molecules appears to be essential to drive its cleavage or deprotection reaction. A spiroketone intermediate was proposed to be an intermediate after the deprotection reaction of HPDP and before the rearrangement process that results in the formation of the p-hydroxyphenylacetic acid (HPAA) final product. The results reported here provide important kinetics and structural data for the photodeprotection reactions of p-hydroxy and p-methoxy phenacyl ester phototriggers. This new data provides an improved understanding of the reaction mechanism occurring after photolysis of HPDP and related phototrigger compounds in various solvents. The RR spectra of benzoin diethyl phosphate (BDP) were obtained in acetonitrile solvent with excitation to its nπ* and ππ* excited states. DFT calculations were done to determine the structure and vibrational frequencies for the ground state and the excitation energies and molecular orbitals for the lower excited states of the BDP molecule. The DFT results were used to assign the observed RR bands and for comparison and interpretation of the resonance enhancement of the experimental RR spectra. It was found that Raman modes exhibiting strong enhancement are mainly related to the benzoinyl moiety for both excited states. The results for BDP indicate there is only a relatively small displacement between the nπ* excited state and the ground state but a larger displacement between the ππ* state and the ground state. The absence of RR bands in the RR spectra related to the cleavage motion of the diethyl phosphate group rules out any direct photodissociation pathway for the BDP photodeprotection

Download or read book Ab initio Implementation of Ground and Excited State Resonance Raman Spectroscopy written by Saswata Dasgupta and published by . This book was released on 2020 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt: We discuss the development and application of multiple methodologies which will either make the traditional electronic structure methods more efficient or reveal the structural insight of condensed or gas-phase systems. The main idea revolves around the development and application of \textit{ab initio} resonance-Raman (RR) spectroscopy and how to achieve the efficiency to simulate the resonance-Raman spectra for biomolecules. To tackle this, the first step was the development of new quadrature grids for high precision integration of modern density functionals, as the choice of density functional for RR simulation stems from the former's accuracy and cost-effectiveness. Our pruned integration grids, SG-2 and SG-3 work well for modern difficult-to-integrate functionals alongside finding a balance between accuracy and computational cost. To calculate the vibrational spectra for a biomolecule, getting the optimized structure is important as normal mode analysis can be erroneous at a non-stationary point. All quantum-mechanical optimization of enzyme active sites can be tricky geometric constraints that need to be introduced to prevent the structural collapse of the model system during geometry optimizations that do not contain a full protein backbone. We introduce a simple alternative in which terminal atoms of the model system are placed in soft harmonic confining potentials rather than being rigidly constrained. The new approach is more efficient for optimizing minima and transition states, as compared to the use of fixed-atom constraints, and also more robust against unwanted imaginary frequencies. To calculate the RR intensities using all-electron quantum chemistry, we used the excited state gradient method under the independent mode displaced harmonic oscillator (IMDHO) approximation. Using the RR spectroscopy we get insightful information about the structure of the hydrated electron, which caused a decade long debate. Furthermore, we have integrated the \textit{ab-initio} molecular dynamics (AIMD) simulation of excited states along with the resonance Raman calculation to substantiate the experimental femtosecond stimulated Raman spectra (FSRS) spectra. This formalism helps us to understand the time-dependent evolution of specific vibrational modes.

Download or read book Biomolecular Spectroscopy Advances from Integrating Experiments and Theory written by and published by Elsevier. This book was released on 2013-09-04 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: Published continuously since 1944, Advances in Protein Chemistry and Structural Biology has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. Covers reviews of methodology and research in all aspects of protein chemistry Brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics

Download or read book Molecular Spectroscopy 2 Volume Set written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-09-03 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

Download or read book Dissertation Abstracts International written by and published by . This book was released on 2008 with total page 1006 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Frontiers of Surface Enhanced Raman Scattering written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2014-02-19 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive presentation of Surface-Enhanced Raman Scattering (SERS) theory, substrate fabrication, applications of SERS to biosystems, chemical analysis, sensing and fundamental innovation through experimentation. Written by internationally recognized editors and contributors. Relevant to all those within the scientific community dealing with Raman Spectroscopy, i.e. physicists, chemists, biologists, material scientists, physicians and biomedical scientists. SERS applications are widely expanding and the technology is now used in the field of nanotechnologies, applications to biosystems, nonosensors, nanoimaging and nanoscience.

Download or read book Application of Quantum Force Computations for Raman Spectroscopy and Molecular Dynamics written by Joshua Clark Neitzel and published by . This book was released on 2019 with total page 88 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure calculations have undergone incredible advancement in the past century. Using modern methods and supercomputing infrastructure we are now able to compute precise electron behavior in a variety of large and complex systems. However, these computations are only as good as their applications. To further these computations we consider two applications of efficient force calculations using first principles density functional theory. We compute the vibrational and Raman spectra for B-doped, P-doped, and B-P codoped Si nanocrystals using real-space pseudopotentials constructed within density functional theory. An experimental peak in the Raman spectra near 650 cm−1 observed in codoped nanocrystals can be best explained by the presence of B-P bonds, which are located near the surface of the nanocrystal. We propose that the spectral details of this peak are related to quantum confinement and the breaking of local symmetry associated with the phonon modes involving dopant bonds. We also illustrate an improved method for calculation of nonlocal contributions to interatomic forces is used to perform molecular dynamics simulations. This method results from the real space density functional theory Hamiltonian utilizing a high order Gaussian integration scheme in real space. The efficacy of this method is demonstrated through molecular dynamics simulations of an O2 molecule and a benzene molecule. Our method improves convergence of dynamic variables including stability and vibrational frequency

Download or read book Molecular Spectroscopy written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-04-26 with total page 833 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

Download or read book Time Resolved Resonance Raman and Density Functional Theory Studies of Selected Arylnitrenium Ions and Their Reactions with Guanosine Derivatives and Aryl Azides written by Jiadan Xue and published by Open Dissertation Press. This book was released on 2017-01-27 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Time-resolved Resonance Raman and Density Functional Theory Studies of Selected Arylnitrenium Ions and Their Reactions With Guanosine Derivatives and Aryl Azides" by Jiadan, Xue, 薛佳丹, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. DOI: 10.5353/th_b4129091 Subjects: Nitrenes - Spectra Ions Nucleotides Azides - Spectra Time-resolved spectroscopy Raman spectroscopy Raman effect, Resonance Density functionals

Download or read book Time Resolved Resonance Raman and Density Functional Theory Studies of Selected Para Phenyl Substituted Arylnitrenium Ions and Arylnitrenes written by Peizhi Zhu and published by . This book was released on 2017-01-27 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Time-resolved Resonance Raman and Density Functional Theory Studies of Selected Para-phenyl Substituted Arylnitrenium Ions and Arylnitrenes" by Peizhi, Zhu, 朱沛志, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. DOI: 10.5353/th_b3124637 Subjects: Ions Nitrenes - Spectra Raman spectroscopy Density functionals

Download or read book Understanding Vibrational Spectroscopy in Complex Environments Through First Principles Modeling written by Jeffrey Becca and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational spectroscopy takes many forms, from techniques like Raman scattering to sum frequency generation. These techniques involve measuring the energy difference between the incident light and scattered light. Vibrational spectroscopy has the advantage that virtually any system can scatter light, while techniques like fluorescence spectroscopy that requires a molecule to be able to absorb and emit light. The main disadvantage of Raman spectroscopy is that the intensity of the process is much weaker than that of absorption and emission processes like fluorescence. In recent times, vibrational techniques have been paired with strong electric fields created by plasmonic resonances from metal surfaces and nanoparticles. These techniques are known as surface enhanced spectroscopy. Surface enhanced Raman scattering (SERS) has been used to study processes that are far too weak for normal Raman scattering, such as single molecule detection. While the pairing of plasmonic systems with Raman and other vibrational spectroscopies has been fruitful, the surface-enhanced techniques add complexity to understanding and simulating the resulting vibrational spectroscopy. Ideally, simulations would be capable of modeling the molecular species, the plasmonic metal system, and any solvent that may be in the experimental setup. Even for relatively quick first principles techniques like Density Functional Theory (DFT), systems of this size are far too great to simulate in any reasonable time frame. One way of overcoming this limit is to model the most important features of the system, usually the molecular target, with first principle techniques while including the relevant environmental effects with more approximate methods. However, careful consideration must be given to which environment effects are included into the simulations and what approximations are used. In SERS and other similar surface-enhanced techniques, the largest enhancement comes from the strong electric fields created from the plasmonic metals in which the molecule resides. While correctly modeling the intensity of the local electric fields is important to SERS, spectral changes often occur in surface-enhanced techniques due to other factors. These spectral changes occur because the molecule's electronic structure is not isolated from its environment. Adsorption to a surface or specific interactions with solvent often alter the electronic structure of the molecule enough that the resulting spectra is no longer the same as normal Raman scattering. This means that if the metal surface or solvent plays a significant role in experiment and it is not accounted for in an accurate enough manor, the resulting simulated spectra will not be correct. For these reasons, understanding which processes are important to the chemical species is a strong desire for the surface-enhanced spectroscopy community. In this work, various systems were simulated using different methods, which depended on the complexity required and the environmental effects that were included. First, doubly resonant infrared-visible sum frequency generation (DR-IVSFG) was simulated for a push-pull azobenzene compound. We show through our work that by tuning the visible laser, different spectral bands are selected and track along with the changing energy. This result was found by modeling two confirmations of the azobenzene compound with vibronic effects included through a Herzberg-Teller term. The resulting tracking nature was due to probing two different states in different confirmations of azobenze on the film, a low energy tracking of the \emph{cis} isomer and high energy tracking of the \emph{trans} isomer. Second, this work demonstrates how, combined with experiment, new surface enhanced Raman spectroscopy (SERS) ligands can be profiled. A group of different N-heterocyclic carbenes were simulated which elucidated binding characteristics and SERS spectral signatures. We demonstrated that using time-dependent density functional theory to simulate a Au20 nanocluster and carbene system could reproduce experimental SERS spectra. We also showed that the binding interaction of the carbene and the gold cluster is relatively strong, since the stable Au20 structure was perturbed enough by the carbene to raise an atom from the surface in an adatom-like configuration. Our simulations also showed agreement with experiment throughout various deuterated carbenes, with some deuterated species emphasizing the functional group contribution to the SERS spectra. In the next chapter, we continued the N-heterocyclic carbene studies in order to simulate the functionalization of carbene ligands already attached to the surface. We showed proof of modifying a NO$_2$ group to a NH$_2$ and ND$_2$ group depending on the reaction conditions, which was confirmed by experimental SERS measurements. This work also discusses the implementation of a Discrete Interaction Model / Quantum Mechanics (DIM/QM) method that includes explicit solvent molecules in SERS simulations. This implementation was used to study the effects that solvent has on the image and local electric fields near a pyridine molecule in a solvated nanoparticle junction, and an observation about how those fields change from normal Raman scattering and SERS in solution. We observed that for normal Raman scattering in solution, the solvent molecules had an overall screening effect, lowering the intensity of the Raman spectra. However, solution phase SERS shows an enhancement that does not exist without the solvent. This enhancement comes from increasing the near field generated by the plasmonic nanoparticle junction, leading to more intense and inhomogeneous electric fields. We also show that the SERS enhancement that arises from the solvent is large enough to rival the enhancement seen from the chemical enhancement mechanism and should be accounted for in simulations. By understanding these different ways that spectral signals can be altered by molecular interactions with their environment, this work has built a foundation of better understanding surface enhanced spectroscopies.

Download or read book Time Resolved Resonance Raman Investigation of Selected Para Substituted Phenylnitrenium Ions and the 2 Fluorenylnitrenium Ion Reaction with Guanosine written by Pik-Ying Chan and published by Open Dissertation Press. This book was released on 2017-01-27 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Time-resolved Resonance Raman Investigation of Selected Para-substituted Phenylnitrenium Ions and the 2-fluorenylnitrenium Ion Reaction With Guanosine" by Pik-ying, Chan, 陳碧瑩, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: Abstract of thesis entitled TIME-RESOLVED RESONANCE RAMAN INVESTIGATION OF SELECTED PARA-SUBSTITUTED PHENYLNITRENIUM IONS AND THE 2-FLUORENYLNITRENIUM ION REACTION WITH GUANOSINE Submitted by Pik Ying CHAN for the degree of Doctor of Philosophy at The University of Hong Kong in August 2005 Arylnitrenium ions (ArNR ) are believed to play an important role in the carcinogenic reactions of aromatic amines with DNA. Arylnitrenium ions are very short-lived species and difficult to study. However, photochemical methods have recently been developed to study them. There is currently only limited structural information available for arylnitrenium ions and their reaction intermediates. This thesis presents the use of time-resolved resonance Raman (TR ) and density functional theory (DFT) to study selected arylnitrenium ions and their reactions with a guanine derivative. This work provides new and valuable structural and chemical reactivity information about the selected arylnitrenium ions investigated in this thesis. The first time-resolved resonance Raman spectra for the 4-methoxyphenylnitrenium, 4-ethoxyphenylnitrenium and 4-acetamidophenylnitrenium ions are reported. The experimental Raman bands observed in conjunction with the DFT calculation results indicates these arylnitrenium ions are singlet state species. These para-substituted phenylnitrenium ions were found to have significant iminocyclohexadienyl character to a degree very similar to that previously found for the 2-fluorenylnitrenium ion. The 4-methoxyphenylnitrenium and 4-ethoxyphenylnitrenium ions also have significant oxocarbocation character while the 4-acetamidophenylnitrenium ion has noticeable charge on both the acetamido and nitrenium moieties. Their structure and properties are compared to those of other arylnitrenium ions. The chemical reactivity and selectivity of the 4-acetamidophenylnitrenium ions are compared to the two alkoxy-substituted phenylnitrenium ions and other para-substituted phenylnitrenium ions. A picosecond Kerr-gated time-resolved resonance Raman examination of the 2-fluorenylnitrene and 4-methoxyphenylnitrene reactions with water to form the singlet 2-fluorenylnitrenium and 4-methoxyphenylnitrenium ions, respectively, is given. Photolysis of 2-fluorenyl azide and 4-methoxyphenyl azide in mixed water/acetonitrile solvents both led to formation of transient species within a few picoseconds, and these were tentatively assigned to the 2-fluorenylnitrene and 4-methoxyphenylnitrene species, respectively. These arylnitrenes are observed to directly react with water to produce their respective singlet arylnitrenium ions. The decay of the 4-methoxyphenylnitrene species and its accompanying growth of the 4-methoxyphenylnitrenium ion were found to be much faster than the decay of the 2-fluorenylnitrene and its accompanying growth of its 2-fluorenylnitrenium ion, indicating these two different arylnitrenes have noticeably different chemical reactivity toward water. Time-resolved resonance Raman spectroscopy was also applied to directly observe the reaction of the 2-fluorenylnitrenium ion with guanosine to produce a "C8 intermediate" species. This is the first time-resolved vibrational spectroscopic characterization of an arylnitrenium ion reaction with a guanine derivative and of a "C8 intermediate"

Download or read book Structure Elucidation in Organic Chemistry written by Maria-Magdalena Cid and published by John Wiley & Sons. This book was released on 2015-04-20 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intended for advanced readers, this is a review of all relevant techniques for structure analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic and related techniques for chemical structure analysis, such as NMR, optical spectroscopy, mass spectrometry and X-ray crystallography, including the scope and limitation of each method. As a result, readers not only become acquainted with the techniques, but also the advantages of the synergy between them. This enables them to choose the correct analytical method for each problem, saving both time and resources. Special emphasis is placed on NMR and its application to absolute configuration determination and the analysis of molecular interactions. Adopting a practical point of view, the author team from academia and industry guarantees both solid methodology and applications essential for structure determination, equipping experts as well as newcomers with the tools to solve any structural problem.

Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2005-12-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.

Download or read book Molecular Spectroscopy Experiment and Theory written by Andrzej Koleżyński and published by Springer. This book was released on 2018-10-10 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.