原子与分子物理学报2018，Vol.35Issue(3)：407-414,8.DOI:10.3969/j.issn.1000-0364.2018.03.008
不同外电场下对二甲苯结构和光谱特性研究
Molecularstructure and spectrum of P－xylene under external electric field
摘要
Abstract
We optimize the P－xylene molecule under different external electric fields(－0.025～0.025a.u)on the 6－311G++(d,p)basis using the method of B3LYP of density functional theory(DFT).In this way,we can get the bond lengths,energies,electric dipole moments and frontier orbital energies,which are configu-ration parameters of P－xylene.Besides of these,we also analyze how the parameters change with the change of external electric field.On the basis of optimized ground state,we calculate the UV－visible absorption spectra under different external electric fields on the 6－311G++(d,p)basis using the method of TDDFT/B3LYP.Based on the above results,we discuss the change rule of excited energies,wavelengths,oscillator strengths of the first 9 excited states with the change of external electric field(0～0.020a.u).The computing results offer useful theoretical bases for the degradation of P－xylene under external electric field.关键词
对二甲苯/外电场/激发能/密度泛函理论Key words
P－xylene/External electric field/Excite energy/DFT分类
数理科学引用本文复制引用
林华,刘玉柱,何君博,葛英健,韩顺..不同外电场下对二甲苯结构和光谱特性研究[J].原子与分子物理学报,2018,35(3):407-414,8.基金项目
国家自然科学基金(11304157) （11304157）
江苏省六大人才高峰高层次人才项目(2015 －JNHB－011) （2015 －JNHB－011）
南京信息工程大学大学生实践创新训练计划项目(201610300042) （201610300042）
