INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H-

被引：932

作者：

ISHIDA, K ^{[1
]}

MOROKUMA, K ^{[1
]}

KOMORNICKI, A ^{[1
]}

机构：

[1] UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 66卷 / 05期

关键词：

D O I：

10.1063/1.434152

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：2153 / 2156

页数：4

共 14 条

[1] COMPARATIVE STUDY OF SOME SN2 REACTIONS THROUGH AB-INITIO CALCULATIONS [J].

DEDIEU, A ;

VEILLARD, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (19) :6730-&

[2]

DEWAR MJS, 1971, J AM CHEM SOC, V93, P429

[3] 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

[4]

HEHRE WJ, 1973, QUANTUM CHEMISTRY PR

[5] REACTION ERGODOGRAPHY - METHANE-TRITIUM REACTION [J].

KATO, S ;

FUKUI, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (20) :6395-6397

[6] 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

[7]

KOMORNICKI A, IN PRESS

[8] STRUCTURE OF TRANSITION-STATES - ARE THEY SYMMETRIC [J].

MCIVER, JW .

ACCOUNTS OF CHEMICAL RESEARCH, 1974, 7 (03) :72-77

[9] 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-&

[10] 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-&

← 1 2 →