EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS

被引:1045
作者
HARIHARAN, PC
POPLE, JA
机构
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D O I
10.1016/0009-2614(72)80259-8
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 ;
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页码:217 / +
页数:1
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[1]   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-+
[2]   MOLECULAR-ORBITAL THEORY OF SIMPLE CARBONIUM-IONS [J].
HARIHARAN, PC ;
LATHAN, WA ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1972, 14 (04) :385-+
[3]  
HARIHARAN PC, TO BE PUBLISHED
[4]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION [J].
HEHRE, WJ ;
DITCHFIELD, R ;
RADOM, L ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) :4796-+
[5]   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-+
[6]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].
HEHRE, WJ ;
DITCHFIELD, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+
[7]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS [J].
LATHAN, WA ;
HEHRE, WJ ;
CURTISS, LA ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) :6377-+
[8]   THEORETICAL STUDY OF CYCLOPROPENE AND ITS C3H4 ISOMERS [J].
PEYERIMHOFF, SD ;
BUENKER, RJ .
THEORETICA CHIMICA ACTA, 1969, 14 (04) :305-+
[9]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS [J].
RADOM, L ;
LATHAN, WA ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (21) :5339-&