QUANTUM CHEMICAL CALCULATION OF THE BARRIER FOR TUNNELING OF HYDROGEN IN HYDROGEN ABSTRACTION FROM METHANE BY METHYL

被引：14

作者：

CHANDRA, AK ^{[1
]}

MALAR, EJP ^{[1
]}

SENGUPTA, D ^{[1
]}

机构：

[1] UNIV MADRAS,DEPT CHEM,MADRAS 600005,TAMIL NADU,INDIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 41卷 / 02期

关键词：

D O I：

10.1002/qua.560410211

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：

An adiabatic reaction path for hydrogen abstraction from methane by methyl is computed by quantum chemical methods and then symmetrized by properly defining the reaction coordinate. The theoretical barriers are then fitted with the barriers defined by the parabolic and Eckart functions. Rate constants for the hydrogen and deuterium-abstraction processes via tunneling at low temperatures are then computed.

引用

页码：371 / 379

页数：9

共 38 条

[1]

Bell R.P., 1980, TUNNEL EFFECT CHEM, DOI DOI 10.1007/978-1-4899-2891-7

[2] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].