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Reaction Rate Constant Computations: Theories and Applications
Theoretical and Computational Chemistry Series
Reaction Rate Constant Computations: Theories and Applications
Edited by
Keli Han
Keli Han
Dalian Institute of Chemical Physics, China
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Tianshu Chu
Tianshu Chu
Dalian Institute of Chemical Physics, China
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DOI:
https://doi.org/10.1039/9781849737753
Hardback ISBN:
978-1-84973-650-3
PDF ISBN:
978-1-84973-775-3
No. of Pages:
572
Publication date:
18 Oct 2013
Book Chapter

CHAPTER 13: Modified Zusman Equation for Quantum Solvation Dynamics and Rate Processes

By
Hou‐Dao Zhang
Hou‐Dao Zhang
Department of Chemistry
Hong Kong University of Science and Technology, Kowloon
Hong Kong
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;
Jian Xu
Jian Xu
Department of Chemistry
Hong Kong University of Science and Technology, Kowloon
Hong Kong
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;
Rui‐Xue Xu
Rui‐Xue Xu
Hefei National Laboratory for Physical Sciences at the Microscale
University of Science and Technology of China, Hefei, Anhui 230026
China
[email protected]
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;
YiJing Yan
YiJing Yan
Department of Chemistry
Hong Kong University of Science and Technology, Kowloon
Hong Kong
Hefei National Laboratory for Physical Sciences at the Microscale
University of Science and Technology of China, Hefei, Anhui 230026
China
[email protected]
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Doi:
https://doi.org/10.1039/9781849737753-00319
Page range:
319 - 336

This chapter presents a comprehensive account of the Zusman equation and its recent development. It covers in detail, both the physical picture and mathematical derivation, how the Zusman equation is related to Caldeira-Leggett’s master equation and to hierarchical master equation, and from the latter, how it is optimally modified, at no extra numerical cost. The modified Zusman equation is an accuracy controllable theory and has a significantly increased range of applicability. Analytical resolution to the modified equation for two-state reaction systems is also presented.

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