摘要
采用从头算ＨＦ方法以６－３１Ｇ＊基组研究了对ＣｌＯＳＯ２Ｆ分子的几何结构、振动谐性力场和红外光谱．理论力场由Ｐｕｌａｙ的标度量子力学方法进行标度，算得的振动频率与实验值比较，平均偏差为６．０ｃｍ－１．
The optimized geometry, harmonic force field and infrared intensities of ClOSO 2F 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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第7期1102-1105,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
高等学校博士学科点专项基金
关键词
氟磺酸氯
从头算
振动力场
振动光谱
红外光谱
Chlorine fluorosulfate, Ab initio calculation, Vibrational force field, Vibrational spectra
