AN ABINITIO POTENTIAL-ENERGY SURFACE FOR THE REACTION CH4-]CH3 + H

被引：58

作者：

HIRST, DM

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1985年 / 122卷 / 03期

关键词：

D O I：

10.1016/0009-2614(85)80567-4

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：

引用

页码：225 / 229

页数：5

共 12 条

[1] DISSOCIATION POTENTIAL FOR BREAKING A C-H BOND IN METHANE [J].

BROWN, FB ;

TRUHLAR, DG .

CHEMICAL PHYSICS LETTERS, 1985, 113 (05) :441-446

[2] NON-EMPIRICAL CI POTENTIAL CURVES FOR THE GROUND AND EXCITED-STATES OF PH AND ITS POSITIVE-ION [J].

BRUNA, PJ ;

HIRSCH, G ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

MOLECULAR PHYSICS, 1981, 42 (04) :875-898

[3] ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228

[4] ANALYTIC-FUNCTION FOR THE H + CH3 REVERSIBLE CH4 POTENTIAL-ENERGY SURFACE [J].

DUCHOVIC, RJ ;

HASE, WL ;

SCHLEGEL, HB .

JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (07) :1339-1347

[5] A DYNAMICAL STUDY OF THE H+CH3-]CH4 RECOMBINATION REACTION [J].

DUCHOVIC, RJ ;

HASE, WL .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (08) :3599-3606

[6] ABINITIO POTENTIAL-ENERGY CURVE FOR CH BOND-DISSOCIATION IN METHANE [J].

DUCHOVIC, RJ ;

HASE, WL ;

SCHLEGEL, HB ;

FRISCH, MJ ;

RAGHAVACHARI, K .

CHEMICAL PHYSICS LETTERS, 1982, 89 (02) :120-125

[7] SENSITIVITY OF THE H + CH3-]CH4 RECOMBINATION RATE-CONSTANT TO THE SHAPE OF THE C-H STRETCHING POTENTIAL [J].

DUCHOVIC, RJ ;

HASE, WL .

CHEMICAL PHYSICS LETTERS, 1984, 110 (05) :474-477

[8]

HASE WL, COMMUNICATION

[9]

HASE WL, UNPUB

[10] UNIMOLECULAR DISSOCIATION OF METHANE - A TRAJECTORY STUDY USING METROPOLIS SAMPLING [J].

RAFF, LM ;

VISWANATHAN, R ;

THOMPSON, DL .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (12) :6141-6149

← 1 2 →