TRANSITION STRUCTURE IN A DIABATIC SURFACE FORMALISM

被引：7

作者：

BERNARDI, F ^{[1
]}

MCDOUALL, JJW ^{[1
]}

ROBB, MA ^{[1
]}

机构：

[1] UNIV LONDON KINGS COLL,DEPT CHEM,LONDON WC2R 2LS,ENGLAND

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1987年 / 8卷 / 04期

关键词：

D O I：

10.1002/jcc.540080405

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：296 / 306

页数：11

共 37 条

[1] MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES [J].

ALMLOF, J ;

TAYLOR, PR .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 27 (06) :743-768

[2]

[Anonymous], 1944, QUANTUM CHEM

[3] AN MC-SCF STUDY OF THE THERMAL CYCLO-ADDITION OF 2 ETHYLENES [J].

BERNARDI, F ;

BOTTONI, A ;

ROBB, MA ;

SCHLEGEL, HB ;

TONACHINI, G .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (08) :2260-2264

[4] AN MC-SCF STUDY OF [1,3] AND [1,2] SIGMATROPIC SHIFTS IN PROPENE [J].

BERNARDI, F ;

ROBB, MA ;

SCHLEGEL, HB ;

TONACHINI, G .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (05) :1198-1202

[5] FRAGMENTS IN MOLECULES - THE DECOMPOSITION OF REACTION SURFACES INTO DIABATIC COMPONENTS IN THE FRAMEWORK OF AN AB-INITIO CI APPROACH [J].

BERNARDI, F ;

ROBB, MA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (01) :54-58

[6]

BERNARDI F, UNPUB

[7]

BERNARDI F, 1986, J AM CHEM SOC, V108, P1409

[8]

BERNARDI F, IN PRESS J MOL STRUC

[9]

Bernardi F., 1984, FARADAY S CHEM SOC, V19, P137

[10] SUR LA THEORIE DES PERTURBATIONS DES ETATS LIES [J].

BLOCH, C .

NUCLEAR PHYSICS, 1958, 6 (03) :329-347

← 1 2 3 4 →