DIABATIC SURFACE METHODS FOR THE STUDY OF THE REACTIVITY OF ORGANIC-MOLECULES .1. CYCLOADDITION OF 2 ETHYLENES

被引：16
作者：
BERNARDI, F
OLIVUCCI, M
ROBB, MA
TONACHINI, G
机构：
[1] UNIV BOLOGNA,IST CHIM ORGAN,I-40100 BOLOGNA,ITALY
[2] UNIV LONDON QUEEN ELIZABETH COLL,DEPT CHEM,LONDON W8 7AH,ENGLAND
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1986年 / 108卷 / 07期
关键词：
D O I：
10.1021/ja00267a008
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：1408 / 1415
页数：8
相关论文
共 22 条
[1]   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
[2]   A MULTI-REFERENCE APPROACH TO ENERGY DECOMPOSITION FOR MOLECULAR-INTERACTIONS [J].
BERNARDI, F ;
ROBB, MA .
MOLECULAR PHYSICS, 1983, 48 (06) :1345-1355
[3]   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
[4]   A MULTIREFERENCE ENERGY DECOMPOSITION SCHEME WITH RESPECT TO FRAGMENT VALENCE STATES [J].
BERNARDI, F ;
BOTTONI, A ;
ROBB, MA .
THEORETICA CHIMICA ACTA, 1984, 64 (04) :259-263
[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]   DIRECT MINIMIZATION IN MC SCF THEORY - THE QUASI-NEWTON METHOD [J].
EADE, RHA ;
ROBB, MA .
CHEMICAL PHYSICS LETTERS, 1981, 83 (02) :362-368
[7]  
Epiotis ND, 1977, TOP CURR CHEM, P70
[8]   Inertia and driving force of chemical reactions. [J].
Evans, MG ;
Polanyi, M .
TRANSACTIONS OF THE FARADAY SOCIETY, 1938, 34 (01) :0011-0023
[9]   The activation energy of diene association reactions. [J].
Evans, MG ;
Warhurst, E .
TRANSACTIONS OF THE FARADAY SOCIETY, 1938, 34 (01) :0614-0624
[10]   APPLICATION OF UNITARY GROUP-METHODS TO CONFIGURATION-INTERACTION CALCULATIONS [J].
HEGARTY, D ;
ROBB, MA .
MOLECULAR PHYSICS, 1979, 38 (06) :1795-1812
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