Isotope effects of quantum dynamics for the Cl + CH4/CD4 reaction

被引：4

作者：

Yang, Mao-you ^{[1
]}

Yang, Chuan-Lu ^{[2
]}

机构：

[1] Shandong Inst Light Ind, Coll Math & Phys, Jinan 250353, Peoples R China

[2] Ludong Univ, Coll Phys & Elect Engn, Yantai 264025, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 945卷 / 1-3期

关键词：

Isotope effect; Reaction probability; Rate constant; ROTOR TARGET MODEL; POTENTIAL-ENERGY SURFACE; RATE COEFFICIENTS; POLYATOMIC REACTION; CL+CH4; KINETICS; ATOM;

D O I：

10.1016/j.theochem.2010.01.003

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：

Based on a recently developed potential energy surface and the semi-rigid vibrating rotor target model, a time-dependent wave packet dynamic study for the isotope effects of the Cl + CH4/CD4 reactions was conducted. The initial state-specific probabilities exhibited the replacement of hydrogen by deuterium significantly decreased the reaction ability, and the rovibrational excitations of the methane molecule favored the progress of the reaction. Additionally, the ground state rate constants are reported and compared with the experimental and other theoretical ones. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：23 / 26

页数：4

共 50 条

[11] CARBON KINETIC ISOTOPE EFFECT IN THE REACTION OF CH4 WITH CL ATOMS
SAUERESSIG, G
BERGAMASCHI, P
CROWLEY, JN
FISCHER, H
HARRIS, GW
GEOPHYSICAL RESEARCH LETTERS, 1995, 22 (10) : 1225 - 1228
[12] Rate Constants and Kinetic Isotope Effects on the Reaction of C2(X1Eg+) with CH4 and CD4
Matsugi, Akira
Suma, Kohsuke
Miyoshi, Akira
JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (13): : 4580 - 4585
[13] The reaction of Cl with CH4:: A connection between kinetics and dynamics
Michelsen, HA
ACCOUNTS OF CHEMICAL RESEARCH, 2001, 34 (05) : 331 - 337
[14] ISOTOPE EFFECTS ON REACTIONS OF 82BR ACTIVATED BY ISOMERIC TRANSITION BETWEEN CH4 AND CD4
TACHIKAWA, E
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1969, 42 (08) : 2404 - +
[15] THERMAL EXPANSION OF SOLID CH4 AND CD4
MANZHELII, VG
TOLKACHEV, AM
GAVRILKO, VG
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1969, 30 (12) : 2759 - +
[16] Carbon and hydrogen kinetic isotope effects for the reaction of Cl with CH4:: Consolidating chemical kinetics and molecular dynamics measurements
Michelsen, HA
JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 2001, 106 (D11) : 12267 - 12274
[17] THE IONIZATION-POTENTIALS OF CH4 AND CD4
BERKOWITZ, J
GREENE, JP
CHO, H
RUSCIC, B
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02): : 674 - 676
[18] RAMAN SPECTRA OF CRYSTALLINE CH4 AND CD4
ANDERSON, A
SAVOIE, R
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1): : 3468 - &
[19] Eight-Dimensional Quantum Dynamics Study of CH4 and CD4 Dissociation on Ni(100) Surface
Shen, Xiangjian
Zhang, Zhaojun
Zhang, Dong H.
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (36): : 20199 - 20205
[20] COMPUTER MOVIE OF REACTION DYNAMICS OF HOT-ATOM (T +CH4) AND (T +CD4) SYSTEMS
RAFF, LM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1974, : 126 - 126

← 1 2 3 4 5 →