物理学报2018，Vol.67Issue(6)：84-92,9.DOI:10.7498/aps.67.20172022
基于密度泛函理论的C24H38O4分子外场效应研究
Investigation of external electric field effect on C24H38O4 molecule by density functional theory
摘要
Abstract
The C24H38O4 (dioctyl phthalate, DOP) is a main component of the plasticizer. In order to study the influence of external electrical field on molecular structure and spectrum of DOP, the method B3LYP of the density functional theory at B3LYP/6-311G(d, p) level is employed to calculate geometrical parameters of the ground state of DOP molecule under different external electric fields (from 0 to 0.0125 a.u.) in this article. On this basis, the ultraviolet-visible absorption spectrum of DOP is calculated by using the time-dependent density functional theory in the same fundamental group and compared with the ultraviolet absorption peak of the molecules, measured by UNICO ultraviolet and visible spectrophotometer. Finally, by using the time-dependent density functional theory in the same fundamental group, we study wavelengths and oscillator strengths of the first twenty-six excited states of DOP molecule in external electric field. The obtained results are as follows. The strongest absorption of ultraviolet-visible absorption spectrum appears in the end absorption band from n toσ? transition. The stronger absorption occurs in the E band of benzene electronic transition fromπtoπ?. The molecular geometry parameters are strongly dependent on the external field intensity. The dipole moment of DOP molecule is proved to first decrease and then increase with the sharp increase of external field, but the total energy first increases and then decreases with the increase of the external field intensity. The ultraviolet absorption peaks of excited states of DOP are proved to have observably red shift, and the oscillator strength sharply decreases with the increasing of the field intensity.关键词
邻苯二甲酸二辛酯/外电场/密度泛函理论/紫外-可见光谱Key words
C24H38O4/external electric field/density functional theory/ultraviolet-visible spectrum引用本文复制引用
杜建宾,张倩,李奇峰,唐延林..基于密度泛函理论的C24H38O4分子外场效应研究[J].物理学报,2018,67(6):84-92,9.基金项目
国家重点研发计划(批准号: 2014YQ060773, 2017YFC0803600)、河北省教育厅青年基金(批准号: QN2015219)和廊坊师范学院自然基金(批准号: LSLY201509)资助的课题. Project supported by the National Key Research and Development Program of China (Grant Nos. 2014YQ060773, 2017YFC0803600), the Young Fund of Hebei Education Department, China (Grant No. QN2015219), and the Natural Science Foundation of Langfang Normal University, China (Grant No. LSLY201509). （批准号: 2014YQ060773, 2017YFC0803600）
