Dataset for Wavepacket dynamics and quantum scattering in spin-orbit induced excitation and quenching in N+(3P)-He(1S) and N+1D)-He(1S) collisions

The non-adiabatic wavepacket dynamics is used to calculate the excitation and quenching cross sections in the N+ (3 P)-He(1 S) and N+ (1 D)-He(1 S) collisions using potential energy curves and spin-orbit coupling elements calculated ab initio. The results are verified by comparison with cross sections calculated by solving the time-independent coupled Schrödinger equation with the logarithmic derivative method, as well as with cross sections calculated semi-classically using the Landau-Zener method. The comparison shows that the wavepacket dynamics can be used for both the excitation and quenching processes at energies ranging from 0.01-0.02 Hartree above the activation energy up to the energies of the order of 10 Hartree.本研究采用非绝热波包动力学（non-adiabatic wavepacket dynamics）方法，结合从头算（ab initio）得到的势能曲线与自旋轨道耦合元，计算了N+(³P)-He(¹S)与N+(¹D)-He(¹S)碰撞体系的激发与淬灭碰撞截面。通过与采用对数导数法求解时间无关耦合薛定谔方程得到的碰撞截面，以及利用朗道-齐纳（Landau-Zener）方法进行半经典计算得到的碰撞截面进行对比，对上述计算结果进行了验证。 对比结果表明，在高于活化能0.01~0.02哈特里（Hartree）至约10哈特里量级的能量区间内，非绝热波包动力学方法均可适用于激发与淬灭两类碰撞过程。