Influence factor analysis of field-free molecular orientation

The effects of the characteristics of molecules and external fields on field-free molecular orientation are investigated through the comparison of HBr with LiH driven by the combination of a two-color laser pulse and a time-delayed THz laser pulse. It is shown that the dipole interaction has greater influence on field-free orientation than the hyperpolarizability interaction. In addition to the temperature dependence of orientation degree, the effects of the amplitudes of the two-color laser pulse and THz laser pulse, rising time, and THz laser frequency on molecular orientation are also discussed.     

266nm激光下三乙胺分子多光子电离质谱研究

利用YAG激光器输出的四倍频激光对三乙胺分子的共振增强双光子电离过程进行了研究,获得了三乙胺分子的飞行时间质谱,母体离子及碎片离子信号达29种之多.对碎片离子（C₂H₅）₂N⁺CH₄（86⁺）异常漂移做了分析,发现了异常漂移是由于离子信号强度过强时,86⁺之前的25种离子对其25次瞬间减速效应强于之后的3种离子对其3次瞬间加速效应造成的.     

飞行时间质谱仪中的超声分子束特性

以氮气作为载气,利用266nm的YAG激光对三乙胺分子进行多光子电离研究.实验发现随着脉冲阀与skimmer距离x由小变大,到达电离中心的超声分子束强度先急剧下降,后趋于平缓,且激光相对于脉冲阀延时在一定范围的变化对超声分子束这种强度的变化趋势影响不大.分析认为,超声分子束强度的变化是由于x改变时,到达电离中心的分子数密度n和温度T的变化引起的.实验中观察到的超声分子束强度随x变化与n及T的理论数值模拟规律一致.     

An ab initio investigation of the low-lying electronic states of Bell

Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.     

Dynamics of molecular alignment steered by a few-cycle terahertz laser pulse

The field-free alignment of molecule ClCN is investigated by using a terahertz few-cycle pulse (THz FCP) based on the time-dependent density matrix theory. It is shown that a high degree of molecular alignment can be obtained by changing the matching number of the THz FCPs in the adiabatic regime and the non-adiabatic regime. The matching number can affect both the maximum value of the alignment and the time at which it is achieved. It is also found that a higher degree of alignment can be achieved by using the THz FCP at lower intensity and there exists an optimal threshold of molecular alignment with the increase of the field amplitude. Also found is the frequency sensitive region in which the degree of maximum alignment can be enhanced greatly by modulating the center frequencies of different THz FCPs. The investigation demonstrates that comparing with a THz single-cycle pulse, a better result of the field-free alignment can be created by a THz FCP at a constant rotational temperature of molecule.     

266nm激光下三乙胺分子多光子电离质谱研究

利用YAG激光器输出的四倍频激光对三乙胺分子的共振增强双光子电离过程进行了研究，获得了三乙胺分子的飞行时间质谱，母体离子及碎片离子信号达29种之多．对碎片离子86+离子 异常漂移做了分析，发现了异常漂移是由于离子信号强度过强时， 86+离子之前的25种离子对其27次瞬间减速效应强于之后的3种离子对其3次瞬间加速效应造成的．     

An ab initio investigation of the low-lying electronic states of BeH

Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.