Download or read book Variational Calculations of Rotational vibrational Spectra and Properties of Small Molecules written by Andrey Yachmenev and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Ab Initio Variational Calculations of Molecular Vibrational Rotational Spectra written by Debra J. Searles and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work had its beginnings in the early 1980s at the University ofWollongong, with significant contributions from Dr. Margret Hamilton, Professors Peter G. Burton and Greg Doherty. The emphasis was to develop computer code to solve the nuclear Schrodinger problem. For bent triatomic molecules the project was fmally realized at the University of Newcastle a decade or so later, with the contribution from Ms. Feng Wan g. Aspects of this work are now taught in the quantum mechanics and electron spectroscopy courses at The University of Newcastle. Even now "complete" ab initio solutions of the time-independent SchrOdinger equation is not commonplace for molecules containing four atoms or more. In fact, when using the Eckart-Watson nuclear Hamiltonian a further restriction needs to be imposed; that is, the molecule is restricted to undergoing small amplitudes of vibration. This Hamiltonian is useful for molecules containing massive nuclei and moreover, has been extremely useful in interpreting the rovibrational spectra of small molecules. Nevertheless, a number of nuclear Hamiltonians that do not embed an equilibrium geometry have become well established and are extremely successful in interpreting rovibrational spectra of floppy molecules. Furthermore, solution algorithms vary greatly from research group to research group and it is still unclear which aspects will survive the next decade. For example, even for a triatomic molecule a general form of a potential function has not yet been uncovered that will generally interpolate with accuracy and precision ab initio discrete surfaces.

Download or read book Variational Calculations of Rotation vibration Spectra for Small Molecules of Astrophysical Interest written by A. T. Owens and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Variational Calculations of Rotation vibration Spectra for Small Molecules of Astrophysical Interest written by Alec Owens and published by . This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Vibrational rotational Spectroscopy And Molecular Dynamics written by Dusan Papousek and published by World Scientific. This book was released on 1997-10-31 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book reviews the results of vibration-rotational spectroscopy of molecules obtained recently by combining modern computational methods of quantum chemistry with the new techniques of high-resolution rotational and vibration-rotational spectroscopy. It shows for example that the tunneling vibration-rotational spectroscopy of the van der Waals complexes provides a new look at intermolecular forces while the high precision and sensitivity of the submillimeter-wave and Fourier transform microwave spectroscopy make it possible to study complex rotational spectra of molecules in excited vibrational states. New results of high level ab initio quantum chemical computations of vibrational and rotational energy levels and dipole moment functions of unusual molecules will be discussed together with the recent discovery of clustering of energy levels in asymmetric tops. Group theoretical analysis of floppy molecules, especially the tunneling effects in nonrigid molecules, will also be discussed.

Download or read book Handbook of High resolution Spectroscopy written by Martin Quack and published by John Wiley & Sons. This book was released on 2011-09-26 with total page 2236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications

Download or read book Dynamics of Molecules and Chemical Reactions written by Robert Wyatt and published by CRC Press. This book was released on 1996-06-27 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.

Download or read book Molecular Vibrational rotational Spectra written by Dušan Papoušek and published by Elsevier Science & Technology. This book was released on 1982 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

Download or read book Revealing the Structure and Dynamics of Small molecule Solutions and Proteins Using Theoretical Vibrational Spectroscopy written by and published by . This book was released on 2014 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to the sensitivity of vibrational chromophores to their local environments, linear and ultrafast vibrational spectroscopy have proven to be very useful techniques for studying the structure and dynamics of condensed phases. Because spectroscopic techniques encode information related to the time-dependent configuration of an entire system into spectra resolved over at most a few dimensions, however, it is very difficult to interpret vibrational line shapes in a detailed and unambiguous manner. One approach to surmounting this difficulty is to calculate vibrational line shapes from molecular dynamics (MD) simulations by employing vibrational response theory and spectroscopic maps. (The maps relate observables in classical MD simulations to quantum spectroscopic quantities.) Once validated by comparison of experimental and theoretical line shapes, MD simulations can be used as an unequivocal basis for the interpretation of vibrational spectra. Here, we employ this approach in order to gain insight into small-molecule solutions and proteins. After sketching the theoretical formalism underlying the calculations of vibrational spectra (Chapter 2), vibrational spectroscopic analysis of the urea/water (Chapter 3) and cyanide/water (Chapter 4) solutions is presented. Analysis of linear infrared (IR) line shapes provides information concerning the local solvation structure of these molecules, while analysis of two-dimensional IR and anisotropy decay yields insight into frequency and rotational dynamics. The remainder of this work concerns the vibrational spectroscopy of the amide I (mostly CO-stretch) band of proteins. After presenting additional theoretical formalism and maps for protein spectroscopy (Chapter 5), the maps are evaluated by examining IR spectra for a single conformation of an alpha-helical model peptide in the gas phase (Chapter 6). These methods are then applied to evaluate the 2D IR spectra of two important biological systems: polyglutamine (Chapter 7) and the potassium ion channel KcsA (Chapter 8). Notably, these studies employ isotope-labeling techniques to isolate the vibrational response of a subset of amide I modes in a non-perturbative fashion. Finally, extensions to the theory are presented to enable the computation of amide I vibrational sum-frequency generation spectra (Chapter 9), which are expected to be sensitive to the structures of interfacial proteins.

Download or read book Vibrational and Rotational Spectrometry of Diatomic Molecules written by J.F. Ogilvie and published by Academic Press. This book was released on 1998-07-29 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: ...Diatomic Molecules provides a systematic approach to quantitative analysis of molecular spectra of diatomic molecules, in particular infrared and Raman spectra. This analysis is used to extract precise information about not only molecular structure but also its associated electric and magnetic properties. This book is unique in its methodical treatment of the subject, and in the included collection of results and extensive bibliography. The first three chapters provide a thorough explanation of an empirical basis of infrared and Raman spectra, together with the theory behind techniques employed in their analysis. Succeeding chapters outline, among other topics, wave functions and matrix elements in relation to radial functions for potential energy, dipolar moment etc., and applications of lasers. Various methods are applied in analysis of frequency data and spectral intensities, and to effects of spin and intermolecular interaction. The many subjects are discussed in depth, with reviews of topics important in future progress of experiment and theory in molecular spectroscopy. Senior undergraduate and postgraduate students in chemistry and physics will find ..Diatomic Molecules a useful adjunct to their course texts, and it will prove invaluable to all researchers in spectroscopy.

Download or read book Advances in Chemical Physics Volume 131 written by Stuart A. Rice and published by John Wiley & Sons. This book was released on 2005-07-15 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 131 includes chapters on: Polyelectrolyte Dynamics; Hydrodynamics and Slip at the Liquid-Solid Interface; Structure of Ionic Liquids and Ionic Liquid Compounds: Are Ionic Liquids Genuine Liquids in the Conventional Sense?; Chemical Reactions at Very High Pressure; Classical Description of Nonadiabatic Quantum Dynamics; and Non-Born Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions.

Download or read book Optical Spectra and Lattice Dynamics of Molecular Crystals written by G.N. Zhizhin and published by Elsevier. This book was released on 1995-10-17 with total page 467 pages. Available in PDF, EPUB and Kindle. Book excerpt: The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals. In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.

Download or read book Chiroptical Spectroscopy written by Prasad L. Polavarapu and published by CRC Press. This book was released on 2016-10-03 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD), optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational Raman optical activity (VROA). For each technique, the text presents experimental methods for measurements and theoretical methods for analyzing the experimental data. It also includes a set of experiments that can be adopted for undergraduate teaching laboratories. Each chapter is written in an easy-to-follow format for novice readers, with necessary theoretical formalism in appendices for advanced readers.

Download or read book Computational Molecular Spectroscopy written by Per Jensen and published by John Wiley & Sons. This book was released on 2000-11-02 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the use of modern computational methods in predicting high resolution molecular spectra, which allows the experimental spectroscopist to interpret and assign real spectra. * Offers a comprehensive treatment of modern computation techniques. * Provides a collection of material from different areas of theoretical chemistry and physics. * Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy.

Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.

Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1976 with total page 1288 pages. Available in PDF, EPUB and Kindle. Book excerpt: