Dynamics and decay rates of a time-dependent two-saddle system

被引：3

作者：

Reiff, Johannes ^{[1
]}

Feldmaier, Matthias ^{[1
]}

Main, Joerg ^{[1
]}

Hernandez, Rigoberto ^{[2
,3
,4
]}

机构：

[1] Univ Stuttgart, Inst Theoret Phys 1, D-70550 Stuttgart, Germany

[2] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA

[3] Johns Hopkins Univ, Dept Chem & Bimol Engn, Baltimore, MD 21218 USA

[4] Johns Hopkins Univ, Dept Mat Sci & Engn, Baltimore, MD 21218 USA

来源：

PHYSICAL REVIEW E | 2021年 / 103卷 / 02期

基金：

欧盟地平线“2020”; 美国国家科学基金会;

关键词：

TRANSITION-STATE THEORY; UNIFIED STATISTICAL-MODEL; OSCILLATING BARRIERS; ROAMING TRAJECTORIES; KETENE ISOMERIZATION; ENERGY-DEPENDENCE; COMPLEX; HIERARCHY; ESCAPE;

D O I：

10.1103/PhysRevE.103.022121

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The framework of transition state theory (TST) provides a powerful way for analyzing the dynamics of physical and chemical reactions. While TST has already been successfully used to obtain reaction rates for systems with a single time-dependent saddle point, multiple driven saddles have proven challenging because of their fractal-like phase space structure. This paper presents the construction of an approximately recrossing-free dividing surface based on the normally hyperbolic invariant manifold in a time-dependent two-saddle model system. Based on this, multiple methods for obtaining instantaneous (time-resolved) decay rates of the underlying activated complex are presented and their results discussed.

引用

页数：11

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