洛阳师范学院学报
洛暘師範學院學報
락양사범학원학보
Journal of Luoyang Teachers College
2013年
5期
28~31
,共null页
苯酚 拉曼光谱 简正振动 频率归属
苯酚 拉曼光譜 簡正振動 頻率歸屬
분분 랍만광보 간정진동 빈솔귀속
phenol; Raman spectra; normal mode analysis; frequencies assignments
采用B3LYP混合泛函和6—311++G(d,p)基函数组,计算了苯酚分子的平衡构型和振动光谱,并与文献中的实验结果进行了比较.利用简正振动分析方法计算了该分子各振动频率的势能分布,从而对其振动频率做出了全面地归属.
採用B3LYP混閤汎函和6—311++G(d,p)基函數組,計算瞭苯酚分子的平衡構型和振動光譜,併與文獻中的實驗結果進行瞭比較.利用簡正振動分析方法計算瞭該分子各振動頻率的勢能分佈,從而對其振動頻率做齣瞭全麵地歸屬.
채용B3LYP혼합범함화6—311++G(d,p)기함수조,계산료분분분자적평형구형화진동광보,병여문헌중적실험결과진행료비교.이용간정진동분석방법계산료해분자각진동빈솔적세능분포,종이대기진동빈솔주출료전면지귀속.
The vibrational spectra and equilibrium geometries of Phenol are calculated by the density function- al theory (DFT) with B3LYP complex function, adopting the 6-311 + + G(d,p) basis set, and the experinaental results are compared with the literature. The potential energy distribution of each frequency is worked out by normal mode analysis. Thereafter we get a detailed assignment of the vibrational frequencies.