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.
作者
赵衍辉
王健
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)
出处
《吉林大学学报（理学版）》
CAS
CSCD
北大核心
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)
关键词
环辛酮
电场
RAMAN光谱
几何构型
cyclooctanone
electric field
Raman spectrum
geometric configuration
