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Interpolated potential-energy surface and reaction dynamics for BH++H2
journal contribution
posted on 2023-05-21, 14:26 authored by Rebecca FullerRebecca Fuller, Bettens, RPA, Collins, MAAn ab initio potential-energy surface for the ground doublet state of BH+3 has been constructed at the QCISD(T)/6-311G(d,p) level of theory. Classical simulations of the collision between BH+ and H2(D2) and isotopic analogs show that the deep BH+3 well gives rise to substantial “scrambling” of the hydrogen and deuterium atoms leading to BHD++D, BD++HD, and BD+2+H products.
History
Publication title
Journal of Chemical PhysicsVolume
114Issue
24Article number
10711Number
10711Pagination
1-6ISSN
0021-9606Department/School
School of Natural SciencesPublisher
A I P Publishing LLCPlace of publication
United StatesRights statement
Copyright 2001 American Institute of PhysicsRepository Status
- Restricted