Semiclassical Model for Vibrational Dynamics in Polyatomic Molecules: Investigation of Internal Vibrational Relaxation

被引：26

作者：

Burin, Alexander L. ^{[1
]}

Tesar, Sarah L. ^{[1
]}

Kasyanenko, Valeriy M. ^{[1
]}

Rubtsov, Igor V. ^{[1
]}

Rubtsov, Grigory I. ^{[2
]}

机构：

[1] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA

[2] RAS, Inst Nucl Res, Moscow 117312, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 48期

基金：

美国国家科学基金会;

关键词：

2-DIMENSIONAL INFRARED-SPECTROSCOPY; ELECTRON-TRANSFER REACTIONS; QUANTUM ENERGY-FLOW; CONFORMATIONAL ISOMERIZATION; AROMATIC-MOLECULES; CHARGE-TRANSFER; LOW-TEMPERATURE; PHOTON-ECHOES; DNA HAIRPINS; REDISTRIBUTION;

D O I：

10.1021/jp104946m

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：

We propose a semiclassical model describing vibrational relaxation and intramolecular vibrational energy redistribution (IVR) in polyatomic molecules. Transition rates between different harmonic states are found using the generalized self-consistent Marcus-Levich-Jortner approach, treating low-frequency modes as reaction coordinates. We applied our method to the 1,4-acetylbenzonitrile molecule (AcPhCN) in order to study internal vibrational dynamics. Our analysis of internal vibrational dynamics following photoexcitations of CN and CO stretch modes is consistent with recent experimental data.

引用

页码：20510 / 20517

页数：8

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