摘要
采用ＤＦＴ（Ｂ３ＬＹＰ）方法，以６－３１Ｇ＾＊为基组对ＦＣ（Ｏ）ＮＣＳ的顺式和反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／６－３１Ｇ＾＊的理论力场由Ｐｕｌａｙ提议的适用于Ｂ３ＬＹＰ／６－３１Ｇ＾＊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。
The optimized geometries, vibrational force fields and infrared intensities of FC (O) NCS were calculated by HF, MP2, DFT(B3LYP) methods with 6 - 31G* basis set. The theoretical force field of B3LYP/6 - 31G* were scaled using the scaled quantum mechanical force field method of Pulay. The average deviations between the experimental and computed frequencies are 10 and 13 cm-1 for the cis - and trans -isomers of FC(O)NCS, respectively. The assignments of the fundamentals for two rotational conformers of this molecule were also performed according to the potential energy distribution and the infrared intensities.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2000年第4期414-417,共4页
Acta Chimica Sinica
基金
国家自然科学基金(29873030)
高等学校博士学科点专项基金资助课题
关键词
DFT方法
振动光谱
振动谐力场
FC(O)NCS分子
fluorocarbonyl isothiocyanate, DFT method, vibrational spectra, vibrational harmonic force field, normal coordinate analysis.
