Advances in Molecular Vibrations and Collision Dynamics
Advances in Molecular Vibrations and Collision Dynamics

Author:

Publisher: Elsevier

Published: 1998-09-25

Total Pages: 473

ISBN-13: 0080560792

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This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, reflecting the ubiquity and importance of hydrogen-bonded networks. The final chapter provides the microscopic theory of the dynamics and spectroscopy of doped helium cluster, highly quantum systems whose unusual properties have been studied extensively in the past couple of years.

Vibrational Dynamics Of Molecules
Vibrational Dynamics Of Molecules

Author: Joel M Bowman

Publisher: World Scientific

Published: 2022-06-14

Total Pages: 603

ISBN-13: 9811237921

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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.

Visualization of Hydrogen-Bond Dynamics
Visualization of Hydrogen-Bond Dynamics

Author: Takashi Kumagai

Publisher: Springer Science & Business Media

Published: 2012-09-02

Total Pages: 139

ISBN-13: 443154156X

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The hydrogen bond represents an important interaction between molecules, and the dynamics of hydrogen bonds in water create an ever-present question associated with the process of chemical and biological reactions. In spite of numerous studies, the process remains poorly understood at the microscopic level because hydrogen-bond dynamics, such as bond rearrangements and hydrogen/proton transfer reactions, are extremely difficult to probe. Those studies have been carried out by means of spectroscopic methods where the signal stems from the ensemble of a system and the hydrogen-bond dynamics were inferred indirectly. This book addresses the direct imaging of hydrogen-bond dynamics within water-based model systems assembled on a metal surface, using a scanning tunneling microscope (STM). The dynamics of individual hydrogen bonds in water clusters, hydroxyl clusters, and water-hydroxyl complexes are investigated in conjunction with density functional theory. In these model systems, quantum dynamics of hydrogen bonds, such as tunneling and zero-point nuclear motion, are observed in real space. Most notably, hydrogen atom relay reactions, which are frequently invoked across many fields of chemistry, are visualized and controlled by STM. This work presents a means of studying hydrogen-bond dynamics at the single-molecule level, providing an important contribution to wide fields beyond surface chemistry.

Interfacial Dynamics
Interfacial Dynamics

Author: Nikola Kallay

Publisher: CRC Press

Published: 2000-01-03

Total Pages: 780

ISBN-13: 9780824700065

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An examination of the theoretical foundations of the kinetics and thermodynamics of solid-liquid interfaces, as well as state-of-the-art industrial applications, this book presents information on surface and colloidal chemical processes and evaluates vital analytical tools such as atomic force microscopy, surface force apparatus measurements, and photon correlation spectroscopy.

Molecular Spectroscopy and Quantum Dynamics
Molecular Spectroscopy and Quantum Dynamics

Author: Roberto Marquardt

Publisher: Elsevier

Published: 2020-09-18

Total Pages: 376

ISBN-13: 0128172355

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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

Molecular Complexes in Earth's Planetary, Cometary and Interstellar Atmospheres
Molecular Complexes in Earth's Planetary, Cometary and Interstellar Atmospheres

Author: Andrei A. Vigasin

Publisher: World Scientific

Published: 1998

Total Pages: 296

ISBN-13: 9789810232115

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This book introduces systematically the concept of weakly-bound complexes into the broad field of atmospheric sciences. To fill up the gap between our rapidly expanding knowledge of the individual properties of Van der Waals and hydrogen-bonded molecules, and our understanding of their role in the atmospheric processes, an ensemble of related topics are covered by a team of expert co-authors. The general properties of the weakly bound molecular complexes (or ?clusters?) are discussed, as well as their distribution in the planetary atmospheres. Collision-induced and dimeric absorption and emission are considered in the context of atmospheric spectroscopy. The advanced experimental techniques which enable us to study the spectroscopic features of molecular complexes in the gas phase, or which are adsorbed, are reviewed. The role of molecular complexes in the cometary atmosphere, the Earth mesosphere, and the atmospheres of the giant planets and some of their satellites are also discussed in detail.

Practical Aspects of Computational Chemistry V
Practical Aspects of Computational Chemistry V

Author: Jerzy Leszczynski

Publisher: Springer Nature

Published: 2021-10-21

Total Pages: 292

ISBN-13: 3030832449

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This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.