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• W2117955033 endingPage "3281" @default.
• W2117955033 startingPage "3271" @default.
• W2117955033 abstract "Experiments have reported the high stability of HCS+ ion and inhibit to decompose over the range of collision energies. In this study, the various energy transfer channels of atomic H collision with CS+ molecular ion has been performed by ab initio computations at the multireference configuration interaction/aug-cc-pVQZ level of theory. The ground and several low-lying excited electronic state potential energy surfaces in three different molecular orientations, namely, two collinear configurations with, (1) H approaching the S atom (γ = 0°), (2) H approaching the C atom (γ = 180°) and one perpendicular configuration, (3) H approaching the centre of mass of CS (γ = 90°) with the diatom fixed at the equilibrium bond length, have been obtained. Nonadiabatic effects with Landau–Zener coupling leading to avoided crossings are observed between the ground- and the first-excited states in γ = 90° orientation, and also between the first- and second-excited states in γ = 180° orientation. Quantum dynamics have been performed to study the charge transfer using time-dependent wave packet method on the diabatic potential energy surfaces. The probability of charge transfer is found to be highest with 42% in γ = 180°. The high charge transfer probability result in the formation of H+ + CS channel which ascertains the high stability of HCS+ ion." @default.
• W2117955033 created "2016-06-24" @default.
• W2117955033 creator A5025850618 @default.
• W2117955033 creator A5026536292 @default.
• W2117955033 date "2015-03-05" @default.
• W2117955033 modified "2023-09-26" @default.
• W2117955033 title "Nonadiabatic couplings and charge transfer study in H + CS⁺collision using time-dependent quantum dynamics" @default.
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• W2117955033 doi "https://doi.org/10.1080/00268976.2015.1017021" @default.
• W2117955033 hasPublicationYear "2015" @default.
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