Vibration Rotational Spectroscopy And Molecular Dynamics

Author : Du?an Papou?ek
Publisher : World Scientific
Page : 578 pages
File Size : 52,8 Mb
Release : 1997
Category : Science
ISBN : 9810216351

Get Book

Vibration-rotational Spectroscopy and Molecular Dynamics by Du?an Papou?ek Pdf

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.

Author : Joel M Bowman
Publisher : World Scientific
Page : 603 pages
File Size : 47,5 Mb
Release : 2022-06-14
Category : Science
ISBN : 9789811237928

Get Book

Vibrational Dynamics Of Molecules by Joel M Bowman Pdf

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.

Author : Hai-Lung Dai
Publisher : World Scientific
Page : 1148 pages
File Size : 48,7 Mb
Release : 1995
Category : Science
ISBN : 9810221118

Get Book

Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping by Hai-Lung Dai Pdf

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.

Author : Debra J. Searles,Ellak I.v. Nagy-Felsobuki
Publisher : Springer Science & Business Media
Page : 190 pages
File Size : 51,7 Mb
Release : 2013-03-14
Category : Science
ISBN : 9783662055618

Get Book

Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra by Debra J. Searles,Ellak I.v. Nagy-Felsobuki Pdf

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.

Author : J.M. Hollas,D. Phillips
Publisher : Springer Science & Business Media
Page : 447 pages
File Size : 55,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401113144

Get Book

Jet Spectroscopy and Molecular Dynamics by J.M. Hollas,D. Phillips Pdf

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.

Author : Anonim
Publisher : Unknown
Page : 790 pages
File Size : 45,5 Mb
Release : 1978
Category : Weights and measures
ISBN : MINN:319510028487239

Get Book

NBS Special Publication by Anonim Pdf

Author : United States. National Bureau of Standards
Publisher : Unknown
Page : 788 pages
File Size : 51,7 Mb
Release : 1978
Category : Electronic
ISBN : OSU:32435028396430

Get Book

Publications of the National Bureau of Standards ... Catalog by United States. National Bureau of Standards Pdf

Author : United States. National Bureau of Standards. Technical Information and Publications Division
Publisher : Unknown
Page : 788 pages
File Size : 45,8 Mb
Release : 1978
Category : Government publications
ISBN : UOM:39015086505644

Get Book

Catalog of National Bureau of Standards Publications, 1966-1976: Key word index by United States. National Bureau of Standards. Technical Information and Publications Division Pdf

Author : United States. National Bureau of Standards
Publisher : Unknown
Page : 788 pages
File Size : 41,8 Mb
Release : 1978
Category : Government publications
ISBN : UIUC:30112104127268

Get Book

Catalog of National Bureau of Standards Publications, 1966-1976 by United States. National Bureau of Standards Pdf

Author : C.H. Wang
Publisher : Elsevier
Page : 371 pages
File Size : 45,7 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323153706

Get Book

Spectroscopy of Condensed Media by C.H. Wang Pdf

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.

Author : John M. Brown,Alan Carrington
Publisher : Cambridge University Press
Page : 1074 pages
File Size : 46,7 Mb
Release : 2003-04-10
Category : Science
ISBN : 0521530784

Get Book

Rotational Spectroscopy of Diatomic Molecules by John M. Brown,Alan Carrington Pdf

The definitive text on the rotational spectroscopy of diatomic molecules.

Author : United States. National Bureau of Standards
Publisher : Unknown
Page : 828 pages
File Size : 44,9 Mb
Release : 1973
Category : Government publications
ISBN : UOM:39015079557420

Get Book

Publications by United States. National Bureau of Standards Pdf

Author : Martin Quack,Frederic Merkt
Publisher : John Wiley & Sons
Page : 2236 pages
File Size : 41,6 Mb
Release : 2011-09-26
Category : Science
ISBN : 9780470066539

Get Book

Handbook of High-resolution Spectroscopy by Martin Quack,Frederic Merkt Pdf

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

Author : Martin Thomas
Publisher : Springer
Page : 184 pages
File Size : 45,6 Mb
Release : 2016-12-24
Category : Science
ISBN : 9783319496283

Get Book

Theoretical Modeling of Vibrational Spectra in the Liquid Phase by Martin Thomas Pdf

This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.

Author : James E. Wollrab
Publisher : Academic Press
Page : 485 pages
File Size : 46,8 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483194851

Get Book

Rotational Spectra and Molecular Structure by James E. Wollrab Pdf

Physical Chemistry, A Series of Monographs: Rotational Spectra and Molecular Structure covers the energy levels and rotational transitions. This book is divided into nine chapters that evaluate the rigid asymmetric top molecules and the nuclear spin statistics for asymmetric tops. Some of the topics covered in the book are the asymmetric rotor functions; rotational transition intensities; classes of molecules; nuclear spin statistics for linear molecules and symmetric tops; and classical appearance of centrifugal and coriolis forces. Other chapters deal with the energy levels and effects of centrifugal distortion, as well as the internuclear distance and moments of inertia. The discussion then shifts to the coriolis coupling effects on rotational constants and the perturbation treatment of vibration-rotational Hamiltonian. The last chapter is devoted to the examination of origin of the quadrupole interaction. The book can provide useful information to chemists, physicists, electrical engineers, students, and researchers.