Molecular Dynamics and Spectra
Author: Peter Henry Berens
Publisher:
Published: 1982
Total Pages: 428
ISBN-13:
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Vibrational-rotational Spectroscopy And Molecular Dynamics
Author: Dusan Papousek
Publisher: World Scientific
Published: 1997-10-31
Total Pages: 576
ISBN-13: 9814502456
DOWNLOAD EBOOKThe 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.
Vibrational and Rotational Spectrometry of Diatomic Molecules
Author: J.F. Ogilvie
Publisher: Academic Press
Published: 1998-07-29
Total Pages: 472
ISBN-13:
DOWNLOAD EBOOK...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.
The Spectra and Dynamics of Diatomic Molecules
Author: Helene Lefebvre-Brion
Publisher: Elsevier
Published: 2004-04-28
Total Pages: 797
ISBN-13: 0080517501
DOWNLOAD EBOOKThis book is written for graduate students just beginning research, for theorists curious about what experimentalists actually can and do measure, and for experimentalists bewildered by theory. It is a guide for potential users of spectroscopic data, and uses language and concepts that bridge the frequency-and time-domain spectroscopic communities. Key topics, concepts, and techniques include: the assignment of simple spectra, basic experimental techniques, definition of Born-Oppenheimer and angular momentum basis sets and the associated spectroscopic energy level patterns (Hund's cases), construction of effective Hamiltonian matrices to represent both spectra and dynamics, terms neglected in the Born-Oppenheimer approximation (situations intermediate between Hund's cases, spectroscopic perturbations), nonlinear least squares fitting, calculation and interpretation of coupling terms, semi-classical (WKB) approximation, transition intensities and interference effects, direct photofragmentation (dissociation and ionization) and indirect photofragmentation (predissociation and autoionization) processes, visualization of intramolecular dynamics, quantum beats and wavepackets, treatment of decaying quasi-eigenstates using a complex Heff model, and concluding with some examples of polyatomic molecule dynamics. Students will discover that there is a fascinating world of cause-and-effect localized dynamics concealed beyond the reduction of spectra to archival molecular constants and the exact ab initio computation of molecular properties. Professional spectroscopists, kinetics, ab initio theorists will appreciate the practical, simplified-model, and rigorous theoretical approaches discussed in this book. - A fundamental reference for all spectra of small, gas-phase molecules - It is the most up-to-date and comprehensive book on the electronic spectroscopy and dynamics of diatomic molecules - The authors pioneered the development of many of the experimental methods, concepts, models, and computational schemes described in this book
Vibration-rotational Spectroscopy and Molecular Dynamics
Author: Du?an Papou?ek
Publisher: World Scientific
Published: 1997
Total Pages: 578
ISBN-13: 9789810216351
DOWNLOAD EBOOKThe 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.
Spectroscopy and Computation of Hydrogen-BondedSystems
Author: Marek J. Wójcik
Publisher: John Wiley & Sons
Published: 2023-03-27
Total Pages: 548
ISBN-13: 3527349723
DOWNLOAD EBOOKComprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways in enzyme catalysis and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.
Handbook of High-resolution Spectroscopy
Author: Martin Quack
Publisher: John Wiley & Sons
Published: 2011-09-26
Total Pages: 2236
ISBN-13: 0470066539
DOWNLOAD EBOOKThe 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
Mathematics Applied to Science
Author: Jerome Goldstein
Publisher: Elsevier
Published: 2014-05-10
Total Pages: 332
ISBN-13: 1483271986
DOWNLOAD EBOOKMathematics Applied to Science: In Memoriam Edward D. Conway presents a compilation of articles as a lasting tribute to Edward Conway III. This book covers a variety of topics, including molecular electronic energies, partial differential equations, density matrix, electron density functional, and climate change. Organized into 13 chapters, this book begins with an overview of the large-time behavior of one-dimensional motion in a model gas whose particles have a discrete set of allowed velocities. This text then explores the operator splitting techniques for the solution of time dependent differential equations. Other chapters describe a Monte Carlo simulation procedure for evaluating the relaxation rate of an excited state vibrational population of a diatomic in a simple solvent. This book discusses as well the numerical solution of nonlinear differential equations. The final chapter deals with the physical, thermal, and dynamical properties near the surface of the Earth. This book is a valuable resource for mathematicians.
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems
Author: Mark S. Gordon
Publisher: John Wiley & Sons
Published: 2017-08-02
Total Pages: 378
ISBN-13: 1119129257
DOWNLOAD EBOOKFragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
Rotational Spectroscopy of Diatomic Molecules
Author: John M. Brown
Publisher: Cambridge University Press
Published: 2003-04-10
Total Pages: 1074
ISBN-13: 9780521530781
DOWNLOAD EBOOKThe definitive text on the rotational spectroscopy of diatomic molecules.
