AN MC-SCF STUDY OF THE THERMAL CYCLO-ADDITION OF 2 ETHYLENES

被引：116

作者：

BERNARDI, F

BOTTONI, A

ROBB, MA

SCHLEGEL, HB

TONACHINI, G

机构：

[1] UNIV LONDON QUEEN ELIZABETH COLL,DEPT CHEM,LONDON W8 7AH,ENGLAND

[2] WAYNE STATE UNIV,DEPT CHEM,DETROIT,MI 48202

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1985年 / 107卷 / 08期

关键词：

D O I：

10.1021/ja00294a009

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：2260 / 2264

页数：5

共 15 条

[1] A MULTI-REFERENCE APPROACH TO ENERGY DECOMPOSITION FOR MOLECULAR-INTERACTIONS [J].

BERNARDI, F ;

ROBB, MA .

MOLECULAR PHYSICS, 1983, 48 (06) :1345-1355

[2] 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

[3] 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

[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[5]

BINKLEY JS, 1981, QCPE, V13

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[7]

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

[8] ON THE STRUCTURE OF THE HYPOTHETICAL COMMON TETRAMETHYLENE BIRADICAL INTERMEDIATE [J].

DOUBLEDAY, C ;

MCIVER, JW ;

PAGE, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (13) :3768-3770

[9] APPLICATION OF UNITARY GROUP-METHODS TO CONFIGURATION-INTERACTION CALCULATIONS [J].

HEGARTY, D ;

ROBB, MA .

MOLECULAR PHYSICS, 1979, 38 (06) :1795-1812

[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

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