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A Quasi Quantum Treatment of the spin orbit state changing and conserving rotationally inelastic NO(X)-He collisions
Chemical Physics ( IF 2.0 ) Pub Date : 2018-04-22 , DOI: 10.1016/j.chemphys.2018.04.002
Xia Zhang , Steven Stolte

A Quasi Quantum Treatment (QQT) of the rotational inelastic NO(X)-He collisions in the pure Hund’s case (a) spin orbit state conserving transitions is extended to the mixed Hund’s case (a) spin orbit state conserving and changing transitions. To enable this extension a polar and azimuthal angle dependent intermolecular hard-shell PES, VS(RS,γR,χR)=ES, has been developed. The DCSs and ICSs calculated by QQT are compared with those obtained from QM exact calculations onto a full R-range ab initio PES. The rotationally inelastic scattering of NO(X) from He presents a paradigm for the rotationally inelastic scattering at a thermal collision energy of molecules residing in a Π electronic rotational eigenstate.



中文翻译:

自旋轨道状态变化的准量子处理,并保留了非旋转弹性NO(X)-He碰撞

在纯Hund情况下(a)自旋轨道状态守恒转变的旋转非弹性NO(X)-He碰撞的准量子处理(QQT)扩展到混合Hund情况(a)自旋轨道状态守恒和转变的过渡。为了实现这种扩展,需要使用极性和方位角相关的分子间硬壳PES,伏特小号[R小号γ[Rχ[R=E小号, 已经被开发出来。将通过QQT计算的DCS和ICS与从QM精确计算中获得的DCS和ICS进行比较,将其从头算整个PE范围内。来自He的NO(X)的旋转非弹性散射为存在于分子中的分子的热碰撞能提供了旋转非弹性散射的范式Π 电子旋转本征态。

更新日期:2018-07-14
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