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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, MA
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.

History

Publication title

Journal of Chemical Physics

Volume

114

Issue

24

Article number

10711

Number

10711

Pagination

1-6

ISSN

0021-9606

Department/School

School of Natural Sciences

Publisher

A I P Publishing LLC

Place of publication

United States

Rights statement

Copyright 2001 American Institute of Physics

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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