SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .14. EXTENDED GAUSSIAN-TYPE BASES FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES - INCLUSION OF SECOND ROW ELEMENTS

被引:262
作者
HEHRE, WJ
LATHAN, WA
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10.1063/1.1677028
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O64 [物理化学(理论化学)、化学物理学];
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070304 ; 081704 ;
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页码:5255 / &
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共 38 条
[1]   MOLECULAR SCF CALCULATIONS FOR SIH4 AND H2S [J].
BOER, FP ;
LIPSCOMB, WN .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (02) :989-&
[2]   MOLECULAR SCF CALCULATIONS ON PH3 PO PO- AND P2 [J].
BOYD, DB ;
LIPSCOMB, WN .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (03) :910-&
[3]  
CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939
[4]   AB-INITIO COMPUTATIONS ON H2S-LCAOSCF - WAVE FUNCTIONS WITHOUT D ORBITALS [J].
CADIOLI, B ;
PINCELLI, U ;
BENDAZZOLI, GL ;
PALMIERI, P .
THEORETICA CHIMICA ACTA, 1970, 19 (01) :66-+
[5]  
CLEMENTI E, 1965, IBM J RESEARCH DEV S, V9
[6]   Approximate molecular wave-functions for H2S, PH3, SiH4 [J].
Cook, D. B. ;
Palmieri, P. .
CHEMICAL PHYSICS LETTERS, 1969, 3 (04) :219-222
[7]   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-+
[8]   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-+
[9]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .13. EXTENDED GAUSSIAN-TYPE BASIS FOR BORON [J].
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (08) :4233-&
[10]   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-+