Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides

被引：1

作者：

Kumar, Anupriya ^{[3
]}

Lee, Eun Cheol ^{[2
]}

Lee, Sik ^{[2
]}

Kolaski, Maciej ^{[1
]}

机构：

[1] Univ Silesia, Inst Chem, Dept Theoret Chem, PL-40006 Katowice, Poland

[2] KISTI, Dept Applicat & Support, Taejon 305806, South Korea

[3] Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 482卷 / 4-6期

关键词：

INTRUDER-STATE PROBLEMS; GAS-PHASE REACTIONS; ATMOSPHERIC CHEMISTRY; NONADIABATIC DYNAMICS; DOPPLER SPECTROSCOPY; PHOTOCHEMICAL DATA; PHOTODISSOCIATION; CLUSTERS; WATER; PHOTOLYSIS;

D O I：

10.1016/j.cplett.2009.09.106

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：

Using excited-state ab initio molecular dynamics simulations employing the complete-active-space self-consistent-field approach, we study the mechanism of photodissociation in terms of time evolution of structure, kinetic energy, charges and potential energy for the first excited state of hydrogen halides and methyl halides. Although the hydrogen halides and methyl halides are similar in the photodissociation mechanism, their dynamics are slightly different. The presence of the methyl group causes delay in photodissociation as compared to hydrogen halides. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：189 / 194

页数：6

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