SCF-MOS AND MOLECULAR PROPERTIES OF METHANE

被引：63

作者：

ARRIGHINI, GP

GUIDOTTI, C

MAESTRO, M

MOCCIA, R

SALVETTI, O

机构：

[1] Centra di Chimica Teorica Del C.N.R, Istitulo di Chimica-Fisica, Dell'Universito di Pisa, 56100 Pisa

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 49卷 / 05期

关键词：

D O I：

10.1063/1.1670388

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 ;

摘要：

SCF-MO's of the CH4 molecule have been calculated for the experimental geometry by using bases of up to 39 STO's. The best molecular energy obtained is -40.20452 a.u. The ground-state wavefunctions have been utilized to compute some one-electron properties, viz., the electric octupole moment, the electric field gradient at the protons, and the diamagnetic susceptibility. In addition, the electric polarizability and the paramagnetic susceptibility have been evaluated using a perturbed H-F calculation.

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页码：2224 / +

页数：1

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