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- W330591957 abstract "Abstract : The reaction of Boron (+) (1S) with Hydrogen on the ground potential energy surface is examined using ab initio electronic structure methods. A weakly bound T-shaped B(+)...H2 complex of C2v symmetry is found to lie 855 /cm below the B(+) + H2 reactant energy. Its H-H internuclear distance is only slightly distorted from that of of H2; the B-H distance is much longer than the covalent bond length in BH(+). Further along the reaction coordinate is found a narrow entrance valley characterized by strong B(+)-to-H2 inter-reactant forces but very small distortion of the H-H bond length or the H-H vibrational frequency. As one proceeds further up this valley, a geometry is reached at which the asymmetric distortion mode (of b2 symmetry) develops negative curvature. Similarities and differences among reactions of the isoelectronic Beryllium, B(+), and Lithium(-) with H2 are also discussed." @default.
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- W330591957 date "1991-04-17" @default.
- W330591957 modified "2023-09-24" @default.
- W330591957 title "B+(1S)+H2 Yields BH+(2Sigma) + H: A Woodward-Hoffman Forbidden Ion- Molecule Reaction" @default.
- W330591957 doi "https://doi.org/10.21236/ada235885" @default.
- W330591957 hasPublicationYear "1991" @default.
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