ClC(O)NCS分子振动光谱的理论研究  

Theoretical Studies on Vibrational Spectra of ClC(O)NCS

作　　者：薛英[1] 谢代前[1] 鄢国森[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《高等学校化学学报》2001年第7期1189-1192,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 98730 30 ;2 9892 16 2

摘　　要：采用密度泛函理论 DFT( B3LYP)方法 ,以 6-31 G* 为基组对 Cl C( O) NCS的反式和顺式两种构型的几何结构、振动谐性力场和红外光谱进行了研究 .B3LYP/6-31 G* 的理论力场由适用于 B3LYP/6-31 G* 计算水平和大多数有机分子的一套固定标度因子进行标度 .根据标度后的理论力场进行简正坐标分析得到的势能分布 ( PED)和红外光谱强度值对 Cl C( O)The optimized geometries, vibrational force fields and infrared intensities of trans and cis forms of ClC(O)NCS were calculated by density functional theory (DFT) method with 6 31G * basis set. The theoretical force fields of B3LYP/6 31G * were scaled by using the scaled quantum mechanical (SQM) force field method. The scale factors were taken from the previous results of Pulay. The average deviations between the experimental and computed frequencies are 7.3 and 8.1 cm -1 for the trans and cis isomers of ClC(O)NCS, respectively. The assignments of the fundamentals for the two rotational conformers of this molecule were also performed according to the potential energy distribution (PED) and the infrared intensities.

关 键 词：氯代羰基异硫氰酸酯 DFT方法 振动光谱 振动谐力场 简正坐标分析 分子振动光谱 密度泛函 量子化学 

分 类 号：O621.13[理学—有机化学] O641.1[理学—化学]