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• W4283722472 abstract "An accurate potential energy surface is constructed for the excited state of AlH2 by fitting extensive ab initio points calculated at the multi-reference configuration interaction level based on aug-cc-pV(Q+d)Z and aug-cc-pV(5+d)Z basis sets. All the calculated energies are corrected via the many-body expansion method and extrapolated to the complete basis set limit. The various topographic features of the new potential energy surface are investigated to demonstrate the correct behavior of Al(3P) + H2(X1Σg+) and AlH(a3Π) + H(2S) dissociation limits. By employing the time-dependent wave packet approach, the integral scattering cross-sections obtained from the Coriolis coupling calculation and the centrifugal sudden approximation, respectively, are compared in detail and show that the former has a higher effect on the reaction. Moreover, the thermal rate constants for Al(3P) + H2 (v0 = 0-3, j0 = 0, 2, 4, 6) in the temperature range of 0-5000 K are calculated, thereby providing insights into the influence of ro-vibrational quantum numbers on the thermal rate constants." @default.
• W4283722472 created "2022-07-01" @default.
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• W4283722472 date "2022-01-01" @default.
• W4283722472 modified "2023-09-25" @default.
• W4283722472 title "An accurate many-body expansion potential energy surface for AlH₂ (2²A') and quantum dynamics in Al (³P) + H₂ (v₀ = 0 - 3, j₀ = 0, 2, 4, 6) collisions" @default.
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• W4283722472 doi "https://doi.org/10.1039/d2cp01802k" @default.
• W4283722472 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35766326" @default.
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