物理学报Issue(7)：188-193,6.
飞秒强激光场中水分子的电离激发
Irradiation of the water molecule by the femtosecond laser field∗
摘要
Abstract
By means of the time-dependent density functional theory (TDDFT) (applied to valence electrons), coupled with non-adiabatically molecular dynamics of ions, the excitation and dynamics of water molecules in a laser field with different polarizations have been explored. It is found that for the same polarization, the water molecule ionization can be enhanced with increasing laser intensity, while the laser intensity keeps constant, the ionization shows a maximum when the polarization is along the molecular symmetry axis, and the ionization is suppressed maximally when the polarization is perpendicular to the symmetry axis of the water molecule. The study of the dipole moment indicates that when the molecule is in the linear response region, there is only the oscillation of Dxfor the case of the polarization along the x axis, while there is only the oscillation of Dy for the case of the polarization along the y axis. The bond lengths and the bond angle of H2O molecules are enlarged, while their may ictudes decrease with increasing polarization angle. Furthermore, it is found that in different polarization cases the vibration frequency of OH bonds is almost the same as the laser frequency during the action of the laser field, and it decreases after the laser pulse is switched off;however, the vibration mode of H2O molecule is sensitive to the laser polarization.关键词
含时密度泛函理论/分子动力学/水分子/电离Key words
TDDFT/molecular dynamics/water molecule/ionization引用本文复制引用
王志萍†,吴亚敏,鲁超,张秀梅,何跃娟..飞秒强激光场中水分子的电离激发[J].物理学报,2013,(7):188-193,6.基金项目
高等学校博士学科点专项科研基金(批准号:20090142110004)和国家自然科学基金(批准号:51207060)资助的课题 （批准号:20090142110004）
