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

共 50 条

[1] Ab initio molecular-dynamics simulations of superionic phases of Cu halides and Ag chalcogenides
Shimojo, Fuyuki
Aniya, Masaru
Hoshino, Kozo
[J]. PROCEEDINGS OF THE 1ST INTERNATIONAL DISCUSSION MEETING ON SUPERIONIC CONDUCTOR PHYSICS, 2007, : 61 - +
[2] PSEUDOPOTENTIAL AB-INITIO STUDY ON METHYL HALIDES
GENG, ZY
WANG, YC
WEI, TS
[J]. ACTA CHIMICA SINICA, 1994, 52 (05) : 417 - 420
[3] Ab initio calculations of the lattice dynamics of silver halides
A. B. Gordienko
N. G. Kravchenko
A. N. Sedelnikov
[J]. Russian Physics Journal, 2010, 53 : 692 - 697
[4] AB INITIO CALCULATIONS OF THE LATTICE DYNAMICS OF SILVER HALIDES
Gordienko, A. B.
Kravchenko, N. G.
Sedelnikov, A. N.
[J]. RUSSIAN PHYSICS JOURNAL, 2010, 53 (07) : 692 - 697
[5] Ab initio investigation of the interaction of sulfur trioxide with hydrogen halides
Cafarelli, Matthew C.
Standard, Jean M.
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 879 - 879
[6] Ab initio molecular dynamics simulations
Tuckerman, ME
Ungar, PJ
vonRosenvinge, T
Klein, ML
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31): : 12878 - 12887
[7] Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies
Zeng, Yanli
Li, Xiaoyan
Zhang, Xueying
Zheng, Shijun
Meng, Lingpeng
[J]. JOURNAL OF MOLECULAR MODELING, 2011, 17 (11) : 2907 - 2918
[8] Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies
Yanli Zeng
Xiaoyan Li
Xueying Zhang
Shijun Zheng
Lingpeng Meng
[J]. Journal of Molecular Modeling, 2011, 17 : 2907 - 2918
[9] Ab Initio Simulations of Pressure-Driven Phase Transitions of Silver Halides
Catti, Michele
[J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2006, 62 : S56 - S56
[10] Ab initio molecular dynamics simulations of molecular crystals
Tuckerman, ME
vonRosenvinge, T
Klein, ML
[J]. MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 1996, 408 : 477 - 488

← 1 2 3 4 5 →