FORCE DECOMPOSITION ANALYSIS ALONG REACTION COORDINATE

被引：33

作者：

JOSHI, BD

MOROKUMA, K

机构：

[1] SUNY COLL GENESEO,DEPT CHEM,GENESEO,NY 14454

[2] INST MOLEC SCI,OKAZAKI 444,JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 11期

关键词：

D O I：

10.1063/1.434668

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：4880 / 4883

页数：4

共 13 条

[1] A FORMULATION OF REACTION COORDINATE [J].

FUKUI, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) :4161-&

[2] CONSTITUENT ANALYSIS OF POTENTIAL GRADIENT ALONG A REACTION COORDINATE - METHOD AND AN APPLICATION TO CH4 + T REACTION [J].

FUKUI, K ;

KATO, S ;

FUJIMOTO, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (01) :1-7

[3] INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H- [J].

ISHIDA, K ;

MOROKUMA, K ;

KOMORNICKI, A .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (05) :2153-2156

[4] NEW ENERGY DECOMPOSITION SCHEME FOR MOLECULAR-INTERACTIONS WITHIN HARTREE-FOCK APPROXIMATION [J].

KITAURA, K ;

MOROKUMA, K .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (02) :325-340

[5] STRUCTURE OF TRANSITION-STATES .3. A MINDO-2 STUDY OF CYCLIZATION OF 1,3,5-HEXATRIENE TO 1,3-CYCLOHEXADIENE [J].

KOMORNIC.A ;

MCIVER, JW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (18) :5798-5800

[6] EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS [J].

KOMORNICKI, A ;

ISHIDA, K ;

MOROKUMA, K ;

DITCHFIELD, R ;

CONRAD, M .

CHEMICAL PHYSICS LETTERS, 1977, 45 (03) :595-602

[7] RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS [J].

MCIVER, JW ;

KOMORNICKI, A .

CHEMICAL PHYSICS LETTERS, 1971, 10 (03) :303-+

[8] STRUCTURE OF TRANSITION-STATES IN ORGANIC REACTIONS - GENERAL THEORY AND AN APPLICATION TO CYCLOBUTENE-BUTADIENE ISOMERIZATION USING A SEMIEMPIRICAL MOLECULAR-ORBITAL METHOD [J].

MCIVER, JW ;

KOMORNIC.A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (08) :2625-&

[9] MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS .3. C=O H-O HYDROGEN BOND IN H2CO H2O AND H2CO 2H2O [J].

MOROKUMA, K .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (03) :1236-&

[10] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].

PULAY, P .

MOLECULAR PHYSICS, 1969, 17 (02) :197-&

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