Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045751568> ?p ?o ?g. }
- W2045751568 abstract "Rotationally inelastic collisions of the CH(3) molecule in its ground X(2)A(2)'' electronic state have been investigated. We have determined a potential energy surface (PES) for the interaction of rigid CH(3), frozen at its equilibrium geometry, with a helium atom, using a coupled-cluster method that includes all single and double excitations, as well as perturbative contributions of connected triple excitations [RCCSD(T)]. The anisotropy of the PES is dominated by repulsion of the helium by the hydrogen atoms. The dissociation energy D(e) was computed to equal 27.0 cm(-1). At the global minimum, the helium atom lies in the CH(3) plane between two C-H bonds at an atom-molecule separation R = 6.52 bohr. Cross sections for collision-induced rotational transitions have been determined through quantum scattering calculations for both nuclear spin modifications. Rotationally inelastic collisions can cause a change in the rotational angular momentum n and its body-frame projection k. Because of the anisotropy of the PES due to the hydrogen atoms, there is a strong propensity for Δk = ±3 transitions. Thermal rate constants for state-specific total collisional removal have also been determined." @default.
- W2045751568 created "2016-06-24" @default.
- W2045751568 creator A5052062252 @default.
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- W2045751568 date "2011-08-11" @default.
- W2045751568 modified "2023-09-24" @default.
- W2045751568 title "Theoretical investigation of rotationally inelastic collisions of the methyl radical with helium" @default.
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- W2045751568 doi "https://doi.org/10.1063/1.3624525" @default.
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