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• W2610105440 abstract "A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements." @default.
• W2610105440 created "2017-05-05" @default.
• W2610105440 creator A5004753547 @default.
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• W2610105440 creator A5088282509 @default.
• W2610105440 date "2017-04-27" @default.
• W2610105440 modified "2023-10-17" @default.
• W2610105440 title "A new <i>ab initio</i> potential energy surface of LiClH (1<i>A</i>′) system and quantum dynamics calculation for Li + HCl (<i>v</i> = 0, <i>j</i> = 0–2) → LiCl + H reaction" @default.
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• W2610105440 doi "https://doi.org/10.1063/1.4982066" @default.
• W2610105440 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28456188" @default.
• W2610105440 hasPublicationYear "2017" @default.
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