4 ENERGETICALLY LOW-LYING STATES OF SIC2

被引：12

作者：

ARULMOZHIRAJA, S ^{[1
]}

KOLANDAIVEL, P ^{[1
]}

机构：

[1] BHARATHIAR UNIV, DEPT PHYS, COIMBATORE 641046, TAMIL NADU, INDIA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 334卷 / 01期

关键词：

D O I：

10.1016/0166-1280(94)03933-C

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：

Ab initio studies and vibrational analysis are reported for the four isomers of the molecule SiC2. The molecule has been optimized at the SCF level of theory using split valence basis sets 3-21G, 3-21G* and 6-31G. Huzinaga-Dunning double-zeta basis sets have also been used for the optimization. The computed structural parameters and properties have been compared with the experimental ones. The chemical hardness and chemical potential have been computed for the four isomers using density functional theory. The vibrational frequencies are obtained in 3-21G and 3-21G* basis sets.

引用

页码：71 / 79

页数：9

共 30 条

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