摘要
采用从头算HF／SCF方法以6-31G基组研究了FOSO2F分子的几何结构、振动谐性力场和红外光谱强度．理论力场由Pulay的标度量子力学方法进行标度，计算得到的振动频率与实验值比较平均偏差为6．3cm-1．根据振动频率的势能分布和从头算红外光谱强度值对此分子的振动基频进行了理论归属．
The optimized geometry, harmonic force field and infrared intensities of FOSO2F were calculated at ab initio HF/SCF level with 6-31G basis set. The theoretical force field was scaled using the scaled quantum mechamical method of Pulay.The average deviation between the experimental and computed frequencies was 6.3 cm-1. The assignment of the fundamentals for this molecule was also performed according to the potential energy distribution and the ab inition IR intensities.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1999年第2期138-142,共5页
Acta Physico-Chimica Sinica
基金
谢代前国家自然科学基金
关键词
氟磺酸氟
从头算
振动力场
振动光谱
Fluorine fluorosulfate,Ab initio calculation,Vibrational force field,Vibrational spectrum
