CAJ | 학술논문

采用Restricted Hartree-Fock(RHF)自洽场方法和密度泛函理论(DFT)方法对光气(COCl2)进行了RHF/6-31G、RHF/6-31+G、RHF/6-31++G、RHF/6-311G、RB3LYP/6-31G、RB3LYP/6-311G、RB3LYP/6-31+G、RB3LYP/6-31++G、RB3LYP/6-31G(d)、UB3LYP/6-31G十种水平上的分子结构优化、分子振动模、振动频率及强度的理论计算.研究结果表明:理论计算结果与实验数据吻合得很好,用DFT计算方法的RB3LYP/6-31G(d)基组能获得与实验结果最为接近的理论计算数据,其计算的红外频率与红外实验测试频率的相对偏差绝对值的平均值为2.43%.COCl2各种太赫兹、红外振动模的理论计算活性由大至小的顺序分别为:CCl2 a-str＞CO str＞CCl2 s-str＞Op-deform＞CO deform＞CCl2deform.COCl2各种拉曼振动模的理论计算活性由大至小的顺序分别为:CCl2s-str＞CO str＞CO deform＞CCl2 deform＞CCl2 a-str＞Op-deform.由于COCl2在9THz有明显的THz特征吸收和拉曼散射振动,基于这一特性有望开发出毒气的太赫兹快速检测技术.
채용Restricted Hartree-Fock(RHF)자흡장방법화밀도범함이론(DFT)방법대광기(COCl2)진행료RHF/6-31G、RHF/6-31+G、RHF/6-31++G、RHF/6-311G、RB3LYP/6-31G、RB3LYP/6-311G、RB3LYP/6-31+G、RB3LYP/6-31++G、RB3LYP/6-31G(d)、UB3LYP/6-31G십충수평상적분자결구우화、분자진동모、진동빈솔급강도적이론계산.연구결과표명:이론계산결과여실험수거문합득흔호,용DFT계산방법적RB3LYP/6-31G(d)기조능획득여실험결과최위접근적이론계산수거,기계산적홍외빈솔여홍외실험측시빈솔적상대편차절대치적평균치위2.43%.COCl2각충태혁자、홍외진동모적이론계산활성유대지소적순서분별위:CCl2 a-str＞CO str＞CCl2 s-str＞Op-deform＞CO deform＞CCl2deform.COCl2각충랍만진동모적이론계산활성유대지소적순서분별위:CCl2s-str＞CO str＞CO deform＞CCl2 deform＞CCl2 a-str＞Op-deform.유우COCl2재9THz유명현적THz특정흡수화랍만산사진동,기우저일특성유망개발출독기적태혁자쾌속검측기술.