Testing the Condon Approximation for Electron Transfer via the Mulliken-Hush Model

Mohamad M.Toutounji; Mark A.Ratner

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Testing the Condon Approximation for Electron Transfer via the Mulliken-Hush Model

机译：通过Mulliken-Hush模型测试电子传输的Condon近似

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For nonadiabatic electron-transfer reactions,it is common to make a Condon approixmation assumption that the mixing marix element is independent of nuclear geometry.We test the validity of the Condon approximation using Mulliken-Hush analysis applied to the biphenyl alcohol moleculae at varous geometries.Calculations of the energy splitting and electronic coupling matrix elecmne tas functions of geometry using semiempirical and ab initio mthds are presented.Breakdown of the Condon approximation is observed,quantified,and analyzed.

机译：对于非绝热的电子转移反应，通常会做出一个康登近似假设，即混合的马立克元素不受核几何形状的影响。我们使用Mulliken-Hush分析法对联苯醇分子在各种几何形状上进行实验，验证了康登近似的有效性。给出了利用半经验和从头算方法计算几何的能量分裂和电子耦合矩阵元素函数。观察，量化和分析了Condor近似的分解。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2000年第37期|共4页
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Mohamad M.Toutounji; Mark A.Ratner;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Testing the Condon Approximation for Electron Transfer via the Mulliken-Hush Model [J] . Mohamad M.Toutounji, Mark A.Ratner The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第37期

机译：通过Mulliken-Hush模型测试电子传输的Condon近似
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机译：凝聚相电子转移超过康登近似
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6. Long-Range Electron Transfer Special Feature: Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects [O] . Spiros S. Skourtis, Ilya A. Balabin, Tsutomu Kawatsu, 2005

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7. Multistate Effects in Calculations of the Electronic Coupling Element for Electron Transfer Using the Generalized Mulliken-Hush Method [O] . Michael Rust, Robert J. Cave 2001

机译：用广义mulliken-Hush方法计算电子转移电子耦合元件的多态效应

Testing the Condon Approximation for Electron Transfer via the Mulliken-Hush Model

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