对称外场作用下椅型环戊酮分子的结构和性质  

Structure and Properties of Chair Form of C_5H_8O Molecule under Action of Symmetric External 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2期409-415,共7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[2012326])

摘　　要：采用密度泛函理论(DFT)中的B3P86/6-311++G(d,p)方法,计算得到环戊酮(椅型)分子沿x轴方向在不同对称电场(-0.006~0.006)作用时的基态几何结构、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;分子偶极矩随电场强度的增加而增大;当电场强度F=0时,分子总能量为-271.481 6,分子总能量随电场强度的增加而降低;当F=-0.006时达到最大值-271.475 2,系统总能量随电场强度的增加而逐渐降低.We obtained the ground states geometry,dipole moment and total energy of C_5H_8O under different intense electric fields ranging from-0.006 to 0.006 by using density functional theory DFT/B3P86 at the 6-311＋ ＋G（d,p）basis set level.The calculation results show that the geometric configuration of C_5H_8O molecule is affected by the electric field intensity.The dipole moment of the molecule increases with the increase of electric field intensity.The total energy of the molecule is-271.481 6as F=0.The total energy of the molecule decreases with the increase of the electric field intensity.The total energy of the molecule reaches the maximum-271.475 2as F=-0.006.The total energy of the system decreases with the increase of the electric field intensity.

关 键 词：环戊酮 RAMAN光谱 外电场 结构 性质 

分 类 号：O561.4[理学—原子与分子物理]