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• W4281263553 endingPage "111588" @default.
• W4281263553 startingPage "111588" @default.
• W4281263553 abstract "We employ trajectory surface hopping (TSH) formalism [Chem. Phys. 349 (2008) 334, J. Chem. Phys. 142 (2015) 144307] to compute cross-sections or/and rate constants of D+ + H2 (v=0,j=0) and H + H2+ (v=0,j=0) reactions initiating from ground and first excited electronic state of H3+, respectively. While solving Hamilton’s equations over adiabatic potential energy surfaces (PESs), switching probabilities are calculated by ab initio nonadiabatic coupling terms for the first time. During hopping, momenta are adjusted to fulfil total energy conservation, where a scaling factor is introduced to explore the conservation of linear momentum. For non-charge transfer process, quasi-classical cross-sections match well with quantum results obtained from diabatic PESs of H3+ and experimental findings, but deviations are observed at the energy domain of conical intersection driven hopping for charge-transfer processes. Calculated results indicate the origin of limitations of TSH algorithm as well as depict computational advantage with respect to quantum dynamics." @default.
• W4281263553 created "2022-05-23" @default.
• W4281263553 creator A5010626819 @default.
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• W4281263553 creator A5058481464 @default.
• W4281263553 date "2022-08-01" @default.
• W4281263553 modified "2023-10-18" @default.
• W4281263553 title "Trajectory surface hopping vs. quantum scattering calculations on D+ + H2 and H + <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si187.svg><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>H</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> reactions using ab initio surfaces and couplings" @default.
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• W4281263553 doi "https://doi.org/10.1016/j.chemphys.2022.111588" @default.
• W4281263553 hasPublicationYear "2022" @default.
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