Vibrational Dynamics Of Molecules

Vibrational Dynamics Of Molecules
Author: Joel M Bowman
Publisher: World Scientific
Total Pages: 603
Release: 2022-06-14
Genre: Science
ISBN: 9811237921

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.

Accurate Condensed-Phase Quantum Chemistry

Accurate Condensed-Phase Quantum Chemistry
Author: Fred Manby
Publisher: CRC Press
Total Pages: 214
Release: 2010-08-02
Genre: Science
ISBN: 1439808376

The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided t

Methods in Reaction Dynamics

Methods in Reaction Dynamics
Author: W. Jakubetz
Publisher: Springer Science & Business Media
Total Pages: 206
Release: 2012-12-06
Genre: Science
ISBN: 3642565115

Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.

Advances in Atomic, Molecular, and Optical Physics

Advances in Atomic, Molecular, and Optical Physics
Author:
Publisher: Elsevier
Total Pages: 497
Release: 1994-07-26
Genre: Science
ISBN: 0080561446

The latest volume in the highly acclaimed series addresses atomic collisions, assessing the status of the current knowledge, identifying deficiencies, and exploring ways to improve the quality of cross-section data.Eleven articles, written by foremost experts, focus on cross-section determination by experiment or theory, on needs in selected applications, and on efforts toward the compilation and dissemination of data. This is the first volume edited under the additional direction of Herbert Walther. Presents absolute cross sections for atomic collisions Uses benchmark measurements and benchmark calculations Discusses needs for cross-section data in applications Contains a guide to data resources, bibliographies, and compendia

Lecture Notes in Quantum Chemistry II

Lecture Notes in Quantum Chemistry II
Author: Björn O. Roos
Publisher: Springer Science & Business Media
Total Pages: 342
Release: 2012-12-06
Genre: Science
ISBN: 364257890X

The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.

Quantum Many-Body Physics of Ultracold Molecules in Optical Lattices

Quantum Many-Body Physics of Ultracold Molecules in Optical Lattices
Author: Michael L. Wall
Publisher: Springer
Total Pages: 391
Release: 2015-04-20
Genre: Science
ISBN: 3319142526

This thesis investigates ultracold molecules as a resource for novel quantum many-body physics, in particular by utilizing their rich internal structure and strong, long-range dipole-dipole interactions. In addition, numerical methods based on matrix product states are analyzed in detail, and general algorithms for investigating the static and dynamic properties of essentially arbitrary one-dimensional quantum many-body systems are put forth. Finally, this thesis covers open-source implementations of matrix product state algorithms, as well as educational material designed to aid in the use of understanding such methods.

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry
Author: M. Defranceschi
Publisher: Springer Science & Business Media
Total Pages: 247
Release: 2012-12-06
Genre: Science
ISBN: 3642572375

On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.

Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry
Author: Ralph A. Wheeler
Publisher: Elsevier
Total Pages: 211
Release: 2009-09-03
Genre: Science
ISBN: 0080888674

Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Reaction and Molecular Dynamics

Reaction and Molecular Dynamics
Author: A. Lagana
Publisher: Springer Science & Business Media
Total Pages: 334
Release: 2000-11-27
Genre: Science
ISBN: 9783540412021

The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.