A Quasi Quantum Treatment of the spin orbit state changing and conserving rotationally inelastic NO(X)-He collisions

Xia Zhang,Steven Stolte

doi:10.1016/j.chemphys.2018.04.002

A Quasi Quantum Treatment of the spin orbit state changing and conserving rotationally inelastic NO(X)-He collisions

Xia Zhang, Steven Stolte

https://doi.org/10.1016/j.chemphys.2018.04.002

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Journal: Chemical Physics	Publication Date: Apr 22, 2018
Citations: 4

Affiliation: Vrije Universiteit Amsterdam, Jilin University, Laboratoire Francis Perrin, CEA Saclay, Atomic Energy and Alternative Energies Commission

#Spin Orbit State #Electronic Eigenstate + Show 8 more

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Abstract

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.

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