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分子对飞秒激光场响应的含时密度泛函理论研究 被引量：3

Time-dependent density functional theory studies of molecule responding to femtosecond laser field
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摘要 采用含时密度泛函理论方法研究线性分子碳化锂(Li2C2)对飞秒激光场响应的电子-离子动力学行为.在典型的近共振和非共振的激光频率作用下,分别对比分析了分子的共振和非共振电离过程.研究发现:分子在共振频率激光场的作用下发生更强的电离过程,并倾向于发生库伦爆炸,键长的振荡断裂与电离相互促进影响,而分子在较弱的激光场作用下发生单光子电离过程;随着双脉冲时间间隔的增加,离化电子数在一定范围内呈振荡上升趋势,随后趋于常数. The electron-ion dynamics of linear molecule Li 2 C2 responding to femtosecond laser is studied in the framework of time-dependent density functional theory （ TDDFT）.Under the typical on -and off-resonant frequencies , the on-and off-resonant photoionization processes in molecule are compared and analyzed , re-spectively.The laser with on-resonant frequency induces pronounced electron ionization .And the coulomb ex-plosion of molecule is preferred to occur in the on -resonant case.Moreover, bond length oscillation and bond breaking lead to the increase of ionization , they promote and influence each other .The single-photon ionization phenomenon is observed under weak laser intensity .Finally, ionization electron number increases with oscillation and then tends to a constant with the increase of separation time between double pulses .
作者 张小琴 王锋 洪许海 苏文勇 苟秉聪 陈慧敏
机构地区 北京理工大学机械与车辆学院 北京应用物理与计算数学研究所 北京理工大学物理学院 北京理工大学机电学院
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2016年第4期655-660,共6页 Journal of Atomic and Molecular Physics
基金 国家自然科学基金(11474020 11374033)
关键词 飞秒激光场 含时密度泛函理论 电离 电子-离子动力学 Femtosecond laser field Time-dependent density functional theory （ TDDFT） Ionization Elec-tron-ion dynamics
分类号 O434.14 [机械工程—光学工程]
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参考文献35

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原子与分子物理学报
2016年 第4期

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