Theoretical investigation of weakly-bound complexes of B with H2

Alexander, Millard H.; Yang, Moonbong
November 1995
Journal of Chemical Physics;11/8/1995, Vol. 103 Issue 18, p7956
Academic Journal
Continuing an earlier study [M. H. Alexander, J. Chem. Phys. 99, 6014 (1993)] of the B(2P)...H2 complex, we report here a further investigation into the adiabatic→diabatic transformation for this system, characterized by three potential energy surfaces (PES’s) which become asymptotically degenerate. The diabatic PES’s are used to determine the energies of the lowest bend–stretch levels of complexes of B(2P) with either o- or pH2. The predicted dissociation energies (D0) are 27.9 and 38.6 cm-1 for the complexes with pH2 and oH2, respectively, and 37.3 and 48.5 cm-1 for the complexes with oD2 and pD2, respectively. The motion of the oH2 moiety within the cluster cannot be described accurately using a single electronic potential energy surface. In addition, new ab initio calculations are reported for the complex of H2 with B in its first electronic excited state (...2s23s). The PES for this B(2S)...H2 complex is repulsive and nonreactive, at least in the region sampled by vertical electronic excitation of the B(2P)...H2 complex. © 1995 American Institute of Physics.


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