AB-INITIO PREDICTION OF THE VIBRATIONAL FREQUENCIES OF N2S

被引：5
|
作者：
WONG, AT
BACSKAY, GB
机构：
[1] Department of Physical and Theoretical Chemistry, University of Sydney, Sydney
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 217卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(93)E1351-G
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 potential energy surfaces of N2S, calculated using the CCSD and CCSD(T) methods with the cc-pVTZ basis set, are reported. Both harmonic and anharmonic frequencies of N,S are predicted in an effort to resolve the large discrepancies between theory and experiment that had been previously noted. The CCSD(T) anharmonic stretch frequencies agree well with experiment, but for the bend a discrepancy of approximate to 100 cm(-1) remains. Overtone and combination band origins, up to approximate to 4100 cm(-1), are also given.
引用
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页码：17 / 23
页数：7
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