中国科学院大学学报2018，Vol.35Issue(6)：839-844,6.DOI:10.7523/j.issn.2095-6134.2018.06.016
碘甲烷在外电场下的光谱和解离特性
Dissociation and physical properties of methyl iodide in external electric field
摘要
Abstract
As a kind of toxic methylation reagent and disinfectant,methyl iodide (CH3I) is widely used.It is important to study the basic physical properties of methyl iodide and to use effective measures to degrade it.The ground states of methyl iodide in different electric fields from 0 to 0.04 a.u.(atomic unit) are optimized using the B3LYP calculation with the LANL2DZ basis set.Optimized parameters,total energies,bond lengths,dipole moments,the highest occupied molecular orbital energies,the lowest unoccupied molecular orbital energies,energy gaps,infrared spectra,and dissociation potential energy surface (PES) are obtained.The obtained results show that when the external electric field gradually increases from 0 to 0.04 a.u.along the molecular axis Z (the C-I bond direction),the total energy decreases while the dipole moment increases.The C-I and C-H bond lengths increase gradually.The energy gap first increases and then decreases with the external electric field.Further studies show that when the external electric field increases from 0 to 0.04 a.u.,the dissociation PES along the C-I bond becomes unbound with the potential energy barrier disappearing.The external electric field of 0.04 a.u.is sufficient to induce the degradation of methyl iodide with the C-I bond breaking.This work provides an important support for the degradation of methyl iodide in the external electric field.关键词
碘甲烷/外电场/降解/红外光谱Key words
methyl iodide/external electric field/degradation/infrared spectrum分类
数理科学引用本文复制引用
张翔云,刘玉柱,马馨宇,秦朝朝..碘甲烷在外电场下的光谱和解离特性[J].中国科学院大学学报,2018,35(6):839-844,6.基金项目
Supported by Natural Science Foundation of the Higher Education Institutions of Jiangsu Province(18KJA140002),Six Talent Peaks Project in Jiangsu Province (2015-JNHB-011),College Students Practice Innovative Tranining Program of Nuist (201710300058Y),and Undergraduate Training Program for Innovation and Entrepreneurship(201710762008,201710762055) （18KJA140002）
