Multidimensional reaction rate theory with anisotropic diffusion

被引：18

作者：

Berezhkovskii, Alexander M. ^{[1
]}

Szabo, Attila ^{[2
]}

Greives, Nicholas ^{[3
,4
]}

Zhou, Huan-Xiang ^{[3
,4
]}

机构：

[1] NIH, Math & Stat Comp Lab, Div Computat Biosci, Ctr Informat Technol, Bethesda, MD 20819 USA

[2] NIDDK, Lab Chem Phys, NIH, Bethesda, MD 20819 USA

[3] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA

[4] Florida State Univ, Inst Mol Biophys, Tallahassee, FL 32306 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 20期

基金：

美国国家卫生研究院;

关键词：

ACTIVATED RATE-PROCESSES; CHEMICAL-REACTIONS; METASTABLE STATE; KRAMERS PROBLEM; POLAR-SOLVENTS; DECAY; SOLVATION; FRICTION; COMPLEX; MOTION;

D O I：

10.1063/1.4902243

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An analytical expression is derived for the rate constant that describes diffusive transitions between two deep wells of a multidimensional potential. The expression, in contrast to the Kramers-Langer formula for the rate constant, is valid even when the diffusion is highly anisotropic. Our approach is based on a variational principle for the reactive flux and uses a trial function for the splitting probability or commitor. The theoretical result is validated by Brownian dynamics simulations. (C) 2014 AIP Publishing LLC.

引用

页数：6

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