非对称外电场作用下C_8H_(14)O分子的结构和性质  

Structure and Properties of C_8H_(14)O Molecule under Asymmetric External Electric Field

作　　者：赵衍辉[1] 王健[2] ZHAO Yanhui WANG Jian(School of Physics and Electronic Information, Baicheng Normal University, Baicheng 137000, Jilin Province, China Editorial Department of Journal of Jilin University, Changchun 130012, China)

机构地区：[1]白城师范学院物理与电子信息学院,吉林白城137000 [2]吉林大学学报编辑部,长春130012

出　　处：《吉林大学学报（理学版）》2017年第1期133-138,共6页Journal of Jilin University:Science Edition

基　　金：吉林省教育厅"十二五"科学技术研究项目(批准号:吉教科合字第[2012326]号)

摘　　要：基于密度泛函理论(DFT)中的B3P86方法,在6-311++G(2df)基组水平上,计算得到C8H14O分子沿x轴方向加非对称电场(-0.008 0~0.002 5)时的基态几何构型、电偶极矩和分子总能量.计算结果表明:电场强度大小影响分子的几何构型;随着电场强度的增加,分子偶极矩先减小再增大;当电场强度F=0时,分子总能量为-389.881 8,随着电场强度的增加,分子总能量升高,当F=0.002 5时达到最大值-389.879 9;随着电场强度的增加,系统总能量逐渐升高.We obtained the ground states geometry, dipole moment and total energy of C8H140 under different intense electric fields ranging from -0. 008 0 to 0. 002 5 based on the method of density functional theory DFT/B3P86, at the 6-311＋＋G（2df） basis set level. The calculation results show that the geometric configuration of the molecule affected by the electric field intensity. The dipole moment of the molecule first decreases and then increases with the increase of electric field intensity. The total energy of the molecule is -389. 881 8 as F=0. The total energy of the molecule increases with the increase of the electric field intensity, the total energy of the molecule reaches the maximum --389. 879 9 as F=0. 002 5. The total energy of the system increases with the increase of the electric field intensity.

关 键 词：环辛酮 电场 RAMAN光谱 几何构型 

分 类 号：O561.4[理学—原子与分子物理]