REACTION-PATH CURVATURE EFFECTS IN THE ISOMERIZATION OF THE METHOXY RADICAL

被引：53

作者：

COLWELL, SM

HANDY, NC

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1985年 / 82卷 / 03期

关键词：

D O I：

10.1063/1.448450

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：1281 / 1290

页数：10

相关论文

共 24 条

[1] AMOS RD, 1984, CADPAC CAMBRIDGE ANA
[2] MANY-BODY PERTURBATION-THEORY ELECTRONIC-STRUCTURE CALCULATIONS FOR THE METHOXY RADICAL .1. DETERMINATION OF JAHN-TELLER ENERGY SURFACES, SPIN-ORBIT-SPLITTING, AND ZEEMAN EFFECT
BENT, GD
ADAMS, GF
BARTRAM, RH
PURVIS, GD
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (08) : 4144 - 4156
[3] BORN M, 1960, MECHANICS ATOM
[4] LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
BROOKS, BR
LAIDIG, WD
SAXE, P
HANDY, NC
SCHAEFER, HF
[J]. PHYSICA SCRIPTA, 1980, 21 (3-4) : 312 - 322
[5] REACTION-PATH HAMILTONIAN STUDY OF THE ISOMERIZATION OF THE METHOXY RADICAL
COLWELL, SM
[J]. MOLECULAR PHYSICS, 1984, 51 (05) : 1217 - 1233
[6] STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE A' AND A'' STATES OF THE CH3O RADICAL
COLWELL, SM
AMOS, RD
HANDY, NC
[J]. CHEMICAL PHYSICS LETTERS, 1984, 109 (06) : 525 - 531
[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[8] A FORMULATION OF REACTION COORDINATE
FUKUI, K
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) : 4161 - &
[9] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
GERRATT, J
MILLS, IM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) : 1719 - &
[10] GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
GODDARD, JD
HANDY, NC
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) : 1525 - 1530