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- W2036493209 abstract "Abstract Collisions of B + ( 3 P) with H 2 (X 1 Σ g + ) have been studied repeatedly using molecular-beam techniques. The theoretical interpretation of the results suffered from missing information about the potential-energy surfaces for this system. This paper reports on diatomics-in-molecules calculations for a wide range of nuclear geometries. The stationary points on the minimum-energy paths are determined. Symmetrically orthogonalized and non-hermitean diatomics-in-molecules versions differ only slightly at the minimum-energy path. The potential-energy surfaces of the 1 3 A′ and 2 3 A′ states show dramatical changes with the BHH angle, leading possibly to adiabatic as well as non-adiabatic elementary processes. The 1 3 A′' and 1 3 A′ states are nearly degenerate for geometries ranging from the entrance channel to the interaction region. The most favourable configurations of approach on these potential-energy surfaces are those with C 2 , symmetry." @default.
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- W2036493209 date "1984-02-01" @default.
- W2036493209 modified "2023-09-30" @default.
- W2036493209 title "Diatomics-in-molecules calculations of potential-energy surfaces for B+(3P) + H2(X 1Σg+)" @default.
- W2036493209 doi "https://doi.org/10.1016/0301-0104(84)85206-4" @default.
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