Advances in Chemical Physics, Volume 163

ISBN-13: 9781119374992 / Angielski / Twarda / 2018 / 352 str.

K. Birgitta Whaley; Stuart A. Rice; Aaron R. Dinner

Opis

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.

Spis treści

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

O autorze

K. BIRGITTA WHALEY, PhD, received her bachelor′s degree from the University of Oxford and doctorate from the University of Chicago, following a John F. Kennedy fellowship at Harvard. She undertook postdoctoral work at the University of Tel Aviv and the Hebrew University of Jerusalem before joining the faculty of the University of California, Berkeley in 1986, where she is currently co–Director of the Berkeley Quantum Information and Computation Center, and Faculty Scientist at Lawrence Berkeley National Laboratory.

STUART A. RICE, PhD, received his bachelor′s degree from Brooklyn college and his master′s degree and doctorate from Harvard University. He was a junior fellow at Harvard for two years before joining the faculty of The University of Chicago in 1957, where he is currently the Frank P. Hixon Distinguished Service Professor Emeritus.

AARON R. DINNER, PhD, received his bachelor′s degree and doctorate from Harvard University, after which he conducted postdoctoral research at the University of Oxford and the University of California, Berkeley. He joined the faculty at The University of Chicago in 2003.

Blurb

The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics.

Volume 163 of Advances in Chemical Physics includes contributions from expert authors on:

• Quantum statistical methods for chemical dynamics
• Quantum translation–rotation dynamics of light molecule endofullerenes
• Dynamics of inelastic charge transfer in bridged donor–acceptor systems
• Adiabatic switching for quasi–classical calculations of zero point energy
• Iterative eigensolvers for vibrational spectra
• Quantum scattering and semiclassical transition state theory calculations for polyatomics
• Quantum dynamics of photodetachment from polyatomic anions
• Phase space methods for electron dynamics
• Scaling of phase space and coordinate methods for large quantum dynamics calculations
• Quantum reactive scattering studies of polyatomic molecule–surface reactions

Reviews published in Advances in Chemical Physics are typically longer than those published in journals, providing the space needed for readers to fully grasp the topic: the fundamentals as well as the latest discoveries, applications, and emerging avenues of research. Extensive cross–referencing enables readers to explore the primary research studies underlying each topic.