SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES

被引:15188
作者
HEHRE, WJ
DITCHFIELD, R
POPLE, JA
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D O I
10.1063/1.1677527
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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:2257 / +
页数:1
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共 18 条
[1]   ELECTRONIC SPECTRA OF ISOELECTRONIC AMIDES ACIDS AND ACYL FLUORIDES [J].
BASCH, H ;
ROBIN, MB ;
KUEBLER, NA .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (11) :5007-&
[2]   ELECTRONIC STATES OF AMIDE GROUP [J].
BASCH, H ;
ROBIN, MB ;
KUEBLER, NA .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1201-&
[3]   STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .3. PYRROLE GROUND-STATE WAVEFUNCTION [J].
CLEMENTI, E ;
CLEMENTI, H ;
DAVIS, DR .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (12) :4725-&
[4]   BARRIER TO INTERNAL ROTATION IN ETHANE [J].
CLEMENTI, E ;
DAVIS, DR .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (07) :2593-+
[5]  
Clementi E, 1967, J COMPUT PHYS, V2, P223
[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]   Molecular orbital theory of bond separation [J].
Ditchfield, R. ;
Hehre, W. J. ;
Pople, J. A. ;
Radom, L. .
CHEMICAL PHYSICS LETTERS, 1970, 5 (01) :13-14
[8]   SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5001-+
[9]   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-+
[10]   ONE-ELECTRON PROPERTIES OF NEAR-HARTREE-FOCK WAVEFUNCTIONS .I. WATER [J].
NEUMANN, D ;
MOSKOWITZ, JW .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2056-+