Ab initio study on the structure and stability of hypervalent molecules:: CLi5, CLi6 and related species

被引：0

作者：

Wang, ZZ ^{[1
]}

Zheng, XG ^{[1
]}

Tang, AC ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1998年 / 453卷 / 1-3期

关键词：

lithiocarbons; structure; stability; ab initio study;

D O I：

暂无

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：

The geometrical structures of CLi5, CLi6 and related species were optimized using the HF, MP2 and DFT methods with the 6-31G* basis set. We have calculated and discussed the stabilities of these perlithiated molecules towards possible dissociation reactions. Results show that the electron correlation effects on the dissociation and atomization energies are very important. Finally, reliable and reasonable dissociation and atomization energies are obtained. For CLi6, the theoretical value is also in good agreement with Kudo's recent experimental value. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：225 / 231

页数：7

共 10 条

[1]

FRISCH MJ, 1992, GAUSSIAN 92 VERSION

[2]

Hehre W. J., 1986, Ab initio molecular orbital theory

[3] OBSERVATION OF HYPERVALENT CLI6 BY KNUDSEN-EFFUSION MASS-SPECTROMETRY [J].