Vibrational frequencies and structural determination of thiocyanogen

被引：6
|
作者：
Jensen, JO [1 ]
机构：
[1] USA, Edgewood Chem & Biol Ctr, AMSRD, ECB,RT,DP, Aberdeen Proving Ground, MD 21010 USA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 714卷 / 2-3期
关键词：
vibrations; normal mode frequencies; infrared spectra; Raman spectra; thiocyanogen;
D O I：
10.1016/j.theochem.2004.09.046
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 vibrational frequencies and corresponding normal mode assignments of thiocyanogen are examined theoretically using the Gaussian03 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion (CdropN stretch, C-S stretch, S-S stretch. S-CdropN bend, C-S-S bend, C-S-S-C torsion) utilizing the C-2 symmetry of the molecule. Molecular orbitals and bonding are examined. Published by Elsevier B.V..
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页码：137 / 141
页数：5
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