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Advances in Chemical Physics, Volume 163

Advances in Chemical Physics, Volume 163

K. Birgitta Whaley (Editor), Stuart A. Rice (Series Editor), Aaron R. Dinner (Series Editor)

ISBN: 978-1-119-37505-0

Mar 2018

352 pages



The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline.

•    This is the only series of volumes available that presents the cutting edge of research in chemical physics
•    Includes 10 contributions from leading experts in this field of research
•    Contains a representative cross-section of research in chemical reaction dynamics and state of the art quantum description of intramolecular and intermolecular dynamics
•    Structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry, chemical physics, or molecular physics

List of Contributors Volume 163 ix

Foreword xi

Preface to the Series xiii

Applications of Quantum Statistical Methods to the Treatment of Collisions 1
Paul J. Dagdigian and Millard H. Alexander

Quantum Dynamics in Photodetachment of Polyatomic Anions 45
Jianyi Ma and Hua Guo

Recent Advances in Quantum Dynamics Studies of Gas-Surface Reactions 77
Xiangjian Shen and Dong H. Zhang

Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions 117
Samuel M. Greene, Xiao Shan, and David C. Clary

Adiabatic Switching Applied to the Vibrations of syn-CH3CHOO and Implications for “Zero-Point Leak” and Isomerization in Quasiclassical Trajectory Calculations 151
Chen Qu, Apurba Nandi, and Joel M. Bowman

Inelastic Charge-Transfer Dynamics in Donor–Bridge–Acceptor Systems Using Optimal Modes 167
Xunmo Yang, Andrey Pereverzev, and Eric R Bittner

Coupled Translation–Rotation Dynamics of H2 and H2O Inside C60: Rigorous Quantum Treatment 195
Zlatko Bacic, Minzhong Xu, and Peter M. Felker

Using Iterative Eigensolvers to Compute Vibrational Spectra 217
Tucker Carrington Jr.

Large Scale Exact Quantum Dynamics Calculations: Using Phase Space to Truncate the Basis Effectively 245
Bill Poirier

Phase-Space Versus Coordinate-Space Methods: Prognosis for Large Quantum Calculations 273
David Tannor, Shai Machnes, Elie Assémat, and Henrik R. Larsson

Index 325