Ab initio study on the vibrational spectra of chlorine fluorosulfate (ClOSO2F)

被引：0

作者：

Xue, Y ^{[1
]}

Xie, DQ ^{[1
]}

Yan, GS ^{[1
]}

机构：

[1] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 1999年 / 20卷 / 07期

关键词：

chlorine fluorosulfate; ab initio calculation; vibrational force field; vibrational spectra;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The optimized geometry, harmonic force field and infrared intensities of ClOSO2F were calculated at ab initio HF level with 6-31G* basis set. The theoretical force field was scaled using the scaled quantum mechanical method of Pulay, The average deviation between the experimental and computed frequencies is 6.0 cm(-1). The assignment of the fundamentals for this molecule was also performed according to the potential energy distribution and the ab initio IR intensities.

引用

页码：1102 / 1105

页数：4

共 14 条

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