Advances in Chemical Physics
Advances in Chemical Physics Volume 163
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 1Paul J. Dagdigian and Millard H. Alexander Quantum Dynamics in Photodetachment of Polyatomic Anions 45Jianyi Ma and Hua Guo Recent Advances in Quantum Dynamics Studies of Gas-Surface Reactions 77Xiangjian Shen and Dong H. Zhang Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions 117Samuel 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 151Chen Qu, Apurba Nandi, and Joel M. Bowman Inelastic Charge-Transfer Dynamics in Donor–Bridge–Acceptor Systems Using Optimal Modes 167Xunmo Yang, Andrey Pereverzev, and Eric R Bittner Coupled Translation–Rotation Dynamics of H2 and H2O Inside C60: Rigorous Quantum Treatment 195Zlatko Bacic, Minzhong Xu, and Peter M. Felker Using Iterative Eigensolvers to Compute Vibrational Spectra 217Tucker Carrington Jr. Large Scale Exact Quantum Dynamics Calculations: Using Phase Space to Truncate the Basis Effectively 245Bill Poirier Phase-Space Versus Coordinate-Space Methods: Prognosis for Large Quantum Calculations 273David Tannor, Shai Machnes, Elie Assémat, and Henrik R. Larsson Index 325
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.
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.
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