原子与分子物理学报2017，Vol.34Issue(1)：9-15,7.DOI:103969/j.issn.1000-0364.2017.02.002
外电场下AgBr分子的结构及性质
Structure and properties of AgBr under an external electric field
摘要
Abstract
The geometrical structures and excited state properties of AgBr under an electric field are studied by using B3P86 method.The electric field effects on the bond length,total energy,energy level,harmonic frequency,infrared intensity and the excited state properties of AgBr are discussed.The results show that with the increase of the external electric field,the bond lengths,dipole moments,energy gaps and Fermi levels decrease,while the total energies increase.The harmonic frequencies increase,whereas the infrared intensities decrease under an electric field.The wavelengths from the ground state to the first ten excited state are found to increase,however,the excited energies decrease with the increase of the external electric field.关键词
电场/AgBr/几何结构/电子结构/激发态Key words
Electric field/AgBr/Geometrical structure/Electronic structure/Excited state分类
数理科学引用本文复制引用
尹跃洪,王莉..外电场下AgBr分子的结构及性质[J].原子与分子物理学报,2017,34(1):9-15,7.基金项目
国家自然科学基金(11164024) （11164024）
甘肃省高等学校基本科研业务费 （）
西北师范大学青年教师科研能力提升计划项目(NWNU-LKQN-12-30) （NWNU-LKQN-12-30）
