THE ADDITIVITY OF POLARIZATION FUNCTION AND ELECTRON CORRELATION-EFFECTS IN ABINITIO MOLECULAR-ORBITAL CALCULATIONS

被引:131
作者
NOBES, RH
BOUMA, WJ
RADOM, L
机构
关键词
D O I
10.1016/0009-2614(82)83053-4
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:497 / 500
页数:4
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共 16 条
[1]   ABINITIO MOLECULAR-ORBITAL STUDY OF THE CH2O+ ISOMERS - STABILITY OF THE HYDROXYMETHYLENE RADICAL CATION [J].
BOUMA, WJ ;
MACLEOD, JK ;
RADOM, L .
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1980, 33 (01) :87-93
[2]  
BOUMA WJ, UNPUB ORG MASS SPECT
[3]  
FARNELL L, UNPUB
[4]  
FRANCL MM, UNPUB J CHEM PHYS
[5]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[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 THE ELECTRONIC-STRUCTURE OF MOLECULES .39. HIGHLY UNUSUAL STRUCTURES OF ELECTRON-DEFICIENT CARBON-COMPOUNDS - REVERSAL OF VANT-HOFF STEREOCHEMISTRY IN BBC-RING SYSTEMS [J].
KROGHJESPERSEN, K ;
CREMER, D ;
POPPINGER, D ;
POPLE, JA ;
SCHLEYER, PV ;
CHANDRASEKHAR, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (17) :4843-4851
[8]   STUDY OF ADDITIVITY OF CORRELATION AND POLARIZATION EFFECTS IN RELATIVE ENERGIES [J].
MCKEE, ML ;
LIPSCOMB, WN .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (16) :4673-4676
[9]   Note on an approximation treatment for many-electron systems [J].
Moller, C ;
Plesset, MS .
PHYSICAL REVIEW, 1934, 46 (07) :0618-0622
[10]  
Nobes R.H., UNPUB