eCite Digital Repository

Interpolated potential-energy surface and reaction dynamics for BH++H2

Citation

Fuller, RO and Bettens, RPA and Collins, MA, Interpolated potential-energy surface and reaction dynamics for BH++H2, Journal of Chemical Physics, 114, (24) Article 10711. ISSN 0021-9606 (2001) [Refereed Article]

Copyright Statement

Copyright 2001 American Institute of Physics

DOI: doi:10.1063/1.1377602

Abstract

An 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.

Item Details

Item Type:Refereed Article
Keywords:potential energy surface, reaction dynamics
Research Division:Chemical Sciences
Research Group:Theoretical and computational chemistry
Research Field:Computational chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Fuller, RO (Dr Rebecca Fuller)
ID Code:153937
Year Published:2001
Web of Science® Times Cited:18
Deposited By:Chemistry
Deposited On:2022-10-17
Last Modified:2022-11-03
Downloads:0

Repository Staff Only: item control page