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    188宝金博页面版: Quantum theory of chemical bond formation processes in condensed systems： studies towards exploration of electrochemical dark an

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    内容提示： Theor Chim Acta (1989) 75:67-80 @ Springer-Vedag 1989 Quantum theory of chemical bond formation processes in condensed systems: studies towards exploration of electrochemical dark and photoprocesses on semiconductors C. Engler, E. Rabe, H. Schultz, and W. Lorenz Sektion Chemie, Karl-Marx-Universit~it Leipzig, DDR-7010 Leipzig, German Democratic Republic (Received February 15/Accepted March 22, 1988) Quantum theoretical models of chemical bond formation and partial charge transfer processes in condensed sys...

    文档格式：PDF | 页数：14 | 浏览次数：41 | 上传日期：2018-05-03 19:36:44 | 文档星级：
    Theor Chim Acta (1989) 75:67-80 @ Springer-Vedag 1989 Quantum theory of chemical bond formation processes in condensed systems: studies towards exploration of electrochemical dark and photoprocesses on semiconductors C. Engler, E. Rabe, H. Schultz, and W. Lorenz Sektion Chemie, Karl-Marx-Universit~it Leipzig, DDR-7010 Leipzig, German Democratic Republic (Received February 15/Accepted March 22, 1988) Quantum theoretical models of chemical bond formation and partial charge transfer processes in condensed systems, and their extension to processes in electronic non-equilibrium are investigated in this paper with a view to further exploration of electrochemical and photoelectrochemical kinetics on semicon- ductors. Electrochemical dark and photocurrents on n-III-V-semiconductors are correlated with calculated transition probabilities for atom-group transfer over larger distances (80 to 240 pm), leading to a first estimate of potential surface shapes compatible with experiment. Some specific problems connected with transition probability calculations for heavy-particle transfer in strong anharmonic potentials are considered in detail, including approximation of Franck-Condon transitions in arbitrary potentials by their classical limit. Key words: Chemical bond formation -- Condensed systems -- Semiconduct- ing -- Electrochemical dark- Photoprocesses 1. Introduction An important link between quantum chemical and electrochemical features of chemical elementary processes in condensed systems is brought about by the fact that electronic partial charge transfer is a ubiquitous quantum phenomenon connected with chemical bond breaking or bond formation. Joint consideration of chemical bond formation and charge transfer is particularly necessary in the study of interfacial electrochemical processes, where quantum-chemical partial charge transfer enters into macroscopic observables of electrical current flow.

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