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• W2022711232 endingPage "827" @default.
• W2022711232 startingPage "821" @default.
• W2022711232 abstract "Time-dependent real wave packet (RWP) and quasiclassical trajectory (QCT) calculations have been carried out to study the H+ + LiH reaction on the ab initio potential-energy surface of Martinazzo et al. [J. Chem. Phys., 2003, 119, 11241]. Total initial state-selected and final state-resolved reaction probabilities for the two possible reaction channels, H2+ + Li and LiH + H+, have been calculated for total angular momentum J = 0 at a broad range of collision energies. Integral cross sections and thermal rate coefficients have been calculated using the QCT method and from the corresponding J = 0 RWP reaction probabilities by means of a capture model. The calculated thermal rate coefficients are found to be nearly independent of temperature in the 100–500 K interval with a value of ≈10−9 cm3 s−1, which is in good agreement with estimates used in evolutionary models of early-Universe lithium chemistry. The RWP results are found to be in good agreement overall with the corresponding QCT calculations." @default.
• W2022711232 created "2016-06-24" @default.
• W2022711232 creator A5023298330 @default.
• W2022711232 creator A5054227173 @default.
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• W2022711232 date "2008-01-01" @default.
• W2022711232 modified "2023-09-30" @default.
• W2022711232 title "Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction" @default.
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• W2022711232 doi "https://doi.org/10.1039/b712625e" @default.
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• W2022711232 hasPublicationYear "2008" @default.
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