物理学报Issue(2)：023401-1-023401-8,8.DOI:10.7498/aps.63.023401
质子与羟基碰撞的含时密度泛函理论研究
Time-dep endent density functional theory studies of dynamics of hydroxy by proton impact
摘要
Abstract
Using the time-dependent density functional theory and non-adiabatic coupling in molecular dynamics, the reaction dynamics of collisions between energetic proton and hydroxy is studied. The variations in kinetic energy of proton and hydroxy and the motions of electron of hydroxyl and ion before and after collisions are investigated. It is found that when a proton is incident in the direction perpendicular to the molecular axis, it that has lose kinetic energy rebounds, and captures electrons from hydroxy, while the hydroxy that has lost part of electrons gains kinetic energy , and thus translates toward the calculating boundary in the manner of contracting vibration. The larger the kinetic energy of incident proton, the more the number of electrons captured from hydroxy is. Therefore the bond length of hydroxy lengthens, oscillation strengthens, and vibrational frequency decreases. In addition, it is found that the incident direction of proton has a great influence on the dynamic behavior of excitation in a collision process. Considering the case where the proton is incident from different directions, the results show that the larger the kinetic energy of incident proton, the more the lost energy is, and the lost energy is linearly related to the initial kinetic energy of incident proton. For hydroxy, when the incident kinetic energy of proton is less than 25 eV, the kinetic energy gained by the proton is linearly related to the initial kinetic energy, but unrelated to incident direction, while when the initial kinetic energy of incident proton is larger than 25 eV, the increment in kinetic energy of hydroxyl is much larger in the case where the proton is incident along the axis of hydroxyl molecule than in the case where the proton is incident in the direction perpendicular to the axis of the hydroxyl molecule.关键词
含时密度泛函理论/分子动力学/羟基/碰撞Key words
time-dependent density functional theory/molecular dynamics/hydroxy/collision引用本文复制引用
王志萍,朱云,吴亚敏,张秀梅..质子与羟基碰撞的含时密度泛函理论研究[J].物理学报,2014,(2):023401-1-023401-8,8.基金项目
国家自然科学基金(批准号:61178032,11174114)、中央高等学校基本科研基金(批准号：JUSRP111A21)和江苏省高等教育学会“十一五”教育科学规划(批准号：JS053)资助的课题.@@@@ Project supported by the National Natural Science Foundation of China (Grant Nos.61178032,11174114), the Fundamental Scientific Research Foundation for the Central Universities of China (Grant No. JUSRP111A21), and the Education Science Program for the “11st Five-Year” Plan of Jiangsu Province Society of Higher Education, China (Grant No. JS053) （批准号:61178032,11174114）
