DOI: 10.1063/1.1377602. Interpolated potential-energy surface and reaction dynamics for BH++H2

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

10.1063/1.1377602

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An ab initio potential-energy surface for the ground doublet state of BH3+ 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 BH3+ well gives rise to substantial “scrambling” of the hydrogen and deuterium atoms leading to BHD++D, BD++HD, and BD2++H products.

Bibliography

Fuller, R. O., Bettens, R. P. A., & Collins, M. A. (2001). Interpolated potential-energy surface and reaction dynamics for BH++H2. The Journal of Chemical Physics, 114(24), 10711â10716.

Authors 3

Rebecca O. Fuller (first)
Ryan P. A. Bettens (additional)
Michael A. Collins (additional)

References 31 Referenced 14

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Dates

Type	When
Created	22 years, 5 months ago (March 10, 2003, 4:57 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 4:55 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:43 a.m.)
Issued	24 years, 2 months ago (June 22, 2001)
Published	24 years, 2 months ago (June 22, 2001)
Published Print	24 years, 2 months ago (June 22, 2001)

Funders 0

None

BibTeX

@article{Fuller_2001, title={Interpolated potential-energy surface and reaction dynamics for BH++H2}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1377602}, DOI={10.1063/1.1377602}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Fuller, Rebecca O. and Bettens, Ryan P. A. and Collins, Michael A.}, year={2001}, month=jun, pages={10711–10716} }

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