ABINITIO CI CALCULATION OF THE MOLECULAR QUADRUPOLE-MOMENT OF BENZENE

被引:21
作者
HA, TK
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D O I
10.1016/0009-2614(81)80211-4
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:313 / 316
页数:4
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共 15 条
[1]  
Almlof J., 1973, Journal of Electron Spectroscopy and Related Phenomena, V2, P51, DOI 10.1016/0368-2048(73)80048-9
[2]  
Battaglia M. R., 1981, Chemical Physics Letters, V78, P421, DOI 10.1016/0009-2614(81)85228-1
[4]   PROPERTIES OF BENZENE MOLECULE NEAR HARTREE-FOCK LIMIT [J].
ERMLER, WC ;
KERN, CW .
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (08) :3458-3465
[5]   ABINITIO SCF COMPUTATIONS ON BENZENE AND BENZENIUM ION USING A LARGE CONTRACTED GAUSSIAN BASIS SET [J].
ERMLER, WC ;
MULLIKEN, RS ;
CLEMENTI, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (02) :388-394
[6]   ABINITIO CI CALCULATION OF SPECTROSCOPIC CONSTANTS OF THE GROUND AND ELECTRONICALLY EXCITED-STATES OF CN- [J].
HA, TK ;
ZUMOFEN, G .
MOLECULAR PHYSICS, 1980, 40 (02) :445-454
[7]   ABINITIO CI-POTENTIAL SURFACE AND VIBRONIC STATES OF THE C5H5 RADICAL [J].
HA, TK ;
MEYER, R ;
GUNTHARD, HH .
CHEMICAL PHYSICS LETTERS, 1980, 69 (03) :510-513
[8]   ELECTRONIC-STRUCTURE AND HYDROGEN-BONDING OF THE LOWER EXCITED-STATES OF BETA-HYDROXY ACROLEIN - ABINITIO SCF AND CI STUDY [J].
HA, TK ;
GRAF, F .
CHEMICAL PHYSICS LETTERS, 1980, 72 (02) :358-363
[9]   AB-INITIO CONFIGURATION INTERACTION STUDIES OF PI-ELECTRON STATES OF BENZENE [J].
HAY, PJ ;
SHAVITT, I .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2865-2877
[10]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&