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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
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 |
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