ON EVALUATING THE REACTION-PATH HAMILTONIAN

被引：660

作者：

PAGE, M ^{[1
]}

MCIVER, JW ^{[1
]}

机构：

[1] SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14260

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 88卷 / 02期

关键词：

D O I：

10.1063/1.454172

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：922 / 935

页数：14

共 19 条

[1]

CAMP RN, 1982, J CHEM PHYS, V77, P356

[2] TEMPERATURE-DEPENDENCE OF THE TRANSITION-STATE STRUCTURE FOR THE DISPROPORTIONATION OF HYDROGEN-ATOM WITH ETHYL RADICAL [J].

DOUBLEDAY, C ;

MCIVER, J ;

PAGE, M ;

ZIELINSKI, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (20) :5800-5801

[3]

DOUBLEDAY C, 1984, J AM CHEM SOC, V106, P447, DOI 10.1021/ja00314a046

[4]

DOUBLEDAY C, UNPUB J PHYS CHEM

[5]

DOUBLEDAY C, IN PRESS J MOL STRUC

[6] THE PATH OF CHEMICAL-REACTIONS - THE IRC APPROACH [J].

FUKUI, K .

ACCOUNTS OF CHEMICAL RESEARCH, 1981, 14 (12) :363-368

[7] GRADIENT EXTREMALS [J].

HOFFMAN, DK ;

NORD, RS ;

RUEDENBERG, K .

THEORETICA CHIMICA ACTA, 1986, 69 (04) :265-279

[8] 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

[9]

JORGENSEN P, 1986, GEOMETRICAL DERIVATI

[10] REACTION-PATH HAMILTONIAN FOR POLYATOMIC-MOLECULES [J].

MILLER, WH ;

HANDY, NC ;

ADAMS, JE .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :99-112

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