Ab initio potential energy surfaces for BH+2 |
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Authors: | David M. Hirst |
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Affiliation: | Department of Chemistry and Molecular Sciences, University of Warwick, Coventry CV4 7AL, UK |
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Abstract: | Preliminary ab initio calculations for the BH+2 potential surface are presented. The reaction B+1S) + H2 → BH+ (B2 (B2σ+) + H is shown to be most likely to occur for C2v and near C2v geometrics where there are avoided crossings between the 1 1A1 and 2 1A1 surfaces and between the 2 1A1 and 3 1A1 surfaces which should facilitate non-adiabatic transitions. Bent geometries are alos preferred for the reaction B+(1S) + H2 → BH+(A2π) + H for which there are avoided crossings in C2 sysmmetry between surfaces correlating with 1 1A1 and 1 1B2 surfaces. |
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