A NEW POTENTIAL-ENERGY SURFACE FOR THE CH3+ H-2 REVERSIBLE CH4+H REACTION - CALIBRATION AND CALCULATIONS OF RATE CONSTANTS AND KINETIC ISOTOPE EFFECTS BY VARIATIONAL TRANSITION-STATE THEORY AND SEMICLASSICAL TUNNELING CALCULATIONS

被引：139

作者：

JOSEPH, T

STECKLER, R

TRUHLAR, DG

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 12期

关键词：

D O I：

10.1063/1.453349

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

收藏

页码：7036 / 7049

页数：14

相关论文

共 42 条

[1] BEBO CALCULATIONS .4. ARRHENIUS PARAMETERS AND KINETIC ISOTOPE-EFFECTS FOR REACTIONS OF CH3 AND CF3 RADICALS WITH H2 AND D2
ARTHUR, NL
DONCHI, KF
MCDONELL, JA
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1975, 71 : 2431 - 2441
[2] KINETICS OF THE REACTION H+CH4=CH3+H2
BERLIE, MR
LEROY, DJ
[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1954, 32 (07): : 650 - 659
[3] A MULTIPROPERTY EMPIRICAL POTENTIAL-ENERGY SURFACE FOR THE REACTION H + BR2-]HBR + BR
BLAIS, NC
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (11) : 5546 - 5558
[4] CORRECTION
BLAIS, NC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09) : 3803 - 3804
[5] MONTE-CARLO TRAJECTORIES - REACTION H + BR2 -] HBR + BR
BLAIS, NC
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (10) : 4186 - 4203
[6] EXPLORATORY STUDY OF REACTANT VIBRATIONAL EFFECTS IN CH3 + H2 AND ITS ISOTOPIC VARIANTS
CHAPMAN, S
BUNKER, DL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (07) : 2890 - 2899
[7] On the semiclassical approximation for double well potentials
Connor, J. N. L.
[J]. CHEMICAL PHYSICS LETTERS, 1969, 4 (07) : 419 - 420
[8] ANALYTIC-FUNCTION FOR THE H + CH3 REVERSIBLE CH4 POTENTIAL-ENERGY SURFACE
DUCHOVIC, RJ
HASE, WL
SCHLEGEL, HB
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (07) : 1339 - 1347
[9] RATE OF REACTION OF METHANE WITH H ATOMS AND OH RADICALS IN FLAMES
FENIMORE, CP
JONES, GW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1961, 65 (12) : 2200 - &
[10] IMPROVED TREATMENT OF THRESHOLD CONTRIBUTIONS IN VARIATIONAL TRANSITION-STATE THEORY
GARRETT, BC
TRUHLAR, DG
GREV, RS
MAGNUSON, AW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (13) : 1730 - 1748

← 1 2 3 4 5 →