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

[41] REACTIONS BETWEEN IONS CH3(+) AND CD2(+) WITH CH4 AND CD4
CONSTANTIN, E
ABBE, JC
REVUE ROUMAINE DE CHIMIE, 1975, 20 (9-10) : 1329 - 1334
[42] Reduced dimensionality quantum dynamics of the polyatomic reaction CH3 + CH4 → CH4 + CH3 on an ab initio surface
Remmert, Sarah M.
Banks, Simon T.
Clary, David C.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
[43] SPECTRA AND RELAXATION OF HG ATOMS AND MOLECULES IN LOW-TEMPERATURE MATRICES .1. CH4, CD4, AND MIXED CH4/AR, CD4/AR MATRICES
CREPIN, C
TRAMER, A
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (08): : 5459 - 5466
[44] Ab initio study on carbon kinetic isotope effect (KIE) in the reaction of CH4 + Cl ·
Center for the Study of Global Change, Department of Geology and Geophysics, Yale University, P.O. Box 208109, New Haven, CT 06511-8109, United States
不详
J. Atmos. Chem., 1 (37-49):
[45] EXPERIMENTAL AND THEORETICAL-STUDY OF THE REACTION OF O- WITH CH4, CH2D2, AND CD4
VIGGIANO, AA
MORRIS, RA
VANDOREN, JM
PAULSON, JF
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 203 : 146 - PHYS
[46] MEASUREMENT OF CH4/CD4 FLUXES AND OF CHEMICAL CARBON EROSION FROM CH/CD BAND EMISSION
BEHRINGER, K
JOURNAL OF NUCLEAR MATERIALS, 1990, 176 : 606 - 610
[47] LAW OF CORRESPONDING STATES IN PHASE TRANSFORMATIONS OF SOLID CH4 AND CD4
KATAOKA, Y
MATSUDA, H
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1966, 21 (08) : 1618 - &
[48] MOLECULAR DISSOCIATION PROCESSES CAUSED BY IONIZATION AND EXCITATION OF CH4 AND CD4
WATANABE, T
NISHIKAWA, S
CHEMICAL PHYSICS, 1975, 11 (01) : 49 - 56
[49] OXIDATIVE DIMERIZATION OF CH4/CD4 MIXTURES - EVIDENCE FOR METHYL INTERMEDIATE
MIMS, CA
HALL, RB
ROSE, KD
MYERS, GR
CATALYSIS LETTERS, 1989, 2 (06) : 361 - 368
[50] Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering
Milot, R
Jansen, APJ
SURFACE SCIENCE, 2000, 452 (1-3) : 179 - 190

← 1 2 3 4 5 →