Theory of chemical reactions of vibronically excited H2(B 1Σ+u). I. Prediction of a strongly bound excited state of H4

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Abstract
MRD–CI calculations were carried out on the potential energy surfaces of the ground and first excited singlet of the same symmetry of H4, which predict a bound excited state with respect to H2+H*2 (B 1Σ+u) of 3.1 eV at a geometry of trigonal pyramid. This geometry was predicted theoretically according to a model of chemical bonding for ‘‘maximum ionicity excited states.’’ At the minimum and the three dimensional space surrounding it, there is a near touching of the excited with the ground state hypersurfaces. This fact has implications for the spectroscopy and photochemistry of the H2+H*2 system.