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 Vibration rotational Spectroscopy and Molecular Dynamics written by Du?an Papou?ek and published by World Scientific. This book was released on 1997 with total page 578 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 Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Download or read book Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping written by Hai-Lung Dai and published by World Scientific. This book was released on 1995 with total page 1148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the first stimulated emission pumping (SEP) experiments more than a decade ago, this technique has proven powerful for studying vibrationally excited molecules. SEP is now widely used by increasing numbers of research groups to investigate fundamental problems in spectroscopy, intramolecular dynamics, intermolecular interactions, and even reactions. SEP provides rotationally pre-selected spectra of vibrationally highly excited molecules undergoing large amplitude motions. A unique feature of SEP is the ability to access systematically a wide variety of extreme excitations localized in various parts of a molecule, and to prepare populations in specific, high vibrational levels. SEP has made it possible to ask and answer specific questions about intramolecular vibrational redistribution and the role of vibrational excitation in chemical reactions.
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 Molecular Dynamics and Spectra I Diatomic Rotation and Vibration written by Kent R. Wilson and published by . This book was released on 1980 with total page 27 pages. Available in PDF, EPUB and Kindle. Book excerpt: The pure rotational and vibrational-rotational absorption bands for a diatomic are calculated directly from classical molecular dynamics, classical linear response theory and classical statistical mechanical ensemble averaging with the use of simple quantum corrections. The experimental spectral band intensities and contours are well reproduced for CO from dilute gas phase through solution in compressed Ar to solution in liquid Ar by these 'Newtonian' classical spectral calculations. The typical evolution seen in vibrational spectra from multiple-peaked gas phase bands to single-peaked solution bands is observed. The 'Newtonian' gas phase calculations also match quantum and correspondence principle classical spectral calculations. This molecular dynamic approach may be applied to compute the spectra of complex molecules or liquids for which a normal mode analysis may be impractical, and may also be extended to nonequilibrium systems, for example to compute transient vibrational spectra during chemical reactions. (Author).
Download or read book Rotational Spectroscopy of Diatomic Molecules written by John M. Brown and published by Cambridge University Press. This book was released on 2003-04-10 with total page 1074 pages. Available in PDF, EPUB and Kindle. Book excerpt: The definitive text on the rotational spectroscopy of diatomic molecules.
Download or read book Jet Spectroscopy and Molecular Dynamics written by J.M. Hollas and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen an explosion in the volume of work carried out using supersonic jets of molecules following the discovery that the technique could provide information on structure and dynamics of a very high quality otherwise impossible to obtain. Written and edited by a first class team of authors, acknowledged world leaders in their subjects, this book describes applications in detail along with analysis of data recorded and background theory. Physical chemists and chemical physicists will find this unique book an essential concentrated source of information and reference.
Download or read book Frontiers of Molecular Spectroscopy written by Jaan Laane and published by Elsevier. This book was released on 2011-08-11 with total page 741 pages. Available in PDF, EPUB and Kindle. Book excerpt: Much of what we know about atoms, molecules, and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. In this book we have collected together twenty chapters by eminent scientists from around the world to describe their work at the cutting edge of molecular spectroscopy. These chapters describe new methodology and applications, instrumental developments, and theory which is taking spectroscopy into new frontiers. The range of topics is broad. Lasers are utilized in much of the research, but their applications range from sub-femtosecond spectroscopy to the study of viruses and also to the investigation of art and archeological artifacts. Three chapters discuss work on biological systems and three others represent laser physics. The recent advances in cavity ringdown spectroscopy (CRDS), surface enhanced Raman spectroscopy (SERS), two-dimensional correlation spectroscopy (2D-COS), and microwave techniques are all covered. Chapters on electronic excited states, molecular dynamics, symmetry applications, and neutron scattering are also included and demonstrate the wide utility of spectroscopic techniques. Provides comprehensive coverage of present spectroscopic investigations Features 20 chapters written by leading researchers in the field Covers the important role of molecular spectroscopy in research concerned with chemistry, physics, and biology
Download or read book Spectroscopy of Condensed Media written by C.H. Wang and published by Elsevier. This book was released on 2012-12-02 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopy of Condensed Media: Dynamics of Molecular Interactions discusses the use of molecular spectroscopy (including nuclear magnetic resonance [NMR] and nonlinear optical spectroscopy) in dynamic processes in condensed molecular systems. The book reviews relationship between transition probability and the time-correlation function of an isotropic electric dipole system, linear-response theory, and light scattering resulting from the translational motion of molecules in fluids. The text describes molecular rotation, theories of angular momentum, nuclear magnetic resonance, and spontaneous and coherent Raman effects. Closely related with the Raman and Brillouin scattering are vibrational dephasing, relaxation processes, and dynamics of phase transition solids. The book highlights the advantages of using NMR and also explains the basic concepts, such as local field, spin temperature, and effective Hamiltonians, that are employed in interpreting NMR experiments. The investigator can use nonlinear optical spectroscopy to study condensed matter. The text also cites two methods in which the investigator can control the time-dependent average Hamiltonian by (1) manipulating the intensity, timing, phase of the pulses, or (2) by sample spinning. The book is intended for advanced graduate students in physical chemistry that will equally benefit both investigators and scientists involved in physics research.
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 Molecular Dynamics and Spectra written by Peter Henry Berens and published by . This book was released on 1982 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Recent Experimental and Computational Advances in Molecular Spectroscopy written by Rui Fausto and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
Download or read book Photodissociation Dynamics written by Reinhard Schinke and published by Cambridge University Press. This book was released on 1995-05-11 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: Photodissociation induced by the absorption of single photons permits the detailed study of molecular dynamics such as the breaking of bonds, internal energy transfer and radiationless transitions. The availability of powerful lasers operating over a wide frequency range has stimulated rapid development of new experimental techniques which make it possible to analyse photodissociation processes in unprecedented detail. This text elucidates the achievements in calculating photodissociation cross-sections and fragment state distributions from first principles, starting from multi-dimensional potential energy surfaces and the Schrödinger equation of nuclear motion. Following an extended introduction in which the various types of observables are outlined, the book summarises the basic theoretical tools, namely the time-independent and the time-dependent quantum mechanical approaches as well as the classical picture of photodissociation. The discussions of absorption spectra, diffuse vibrational structures, the vibrational and rotational state distributions of the photofragments form the core of the book. More specific topics such as the dissociation of vibrationally excited molecules, emission during dissociation, or nonadiabatic effects are also discussed. It will be of interest to graduate students and senior scientists working in molecular physics, spectroscopy, molecular collisions and molecular kinetics.
Download or read book NBS Special Publication written by and published by . This book was released on 1968 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Publications of the National Bureau of Standards Catalog written by United States. National Bureau of Standards and published by . This book was released on 1978 with total page 788 pages. Available in PDF, EPUB and Kindle. Book excerpt:
