Abstract
The spin-coupled valence bond method is used to study the formation of CH+ 2 in its lowest 2 A 1 and 2 B 1 states for perpendicular approaches by C+(2 P) to H2. The potential surfaces for these two states have been extensively mapped out at the spin-coupled level. These wave functions show that in both states there is a sudden switch-over from C+(2 P) + H2 character to a CH+ 2 complex with two C-H bonds. This accords with recent experimental studies (K. M. Ervin and P. B. Armentrout, 1986, J. chem. Phys., 84, 6738). The positions and heights of potential barriers, and the positions and depths of long-range wells, are in good agreement with extensive M.O.-CI studies (D. H. Liskow et al., 1974, J. chem. Phys., 61, 2507; S. Saki et al., 1981, 15, 5398). The calculations include important technical innovations for the introduction of core-valence orthogonality, and the maintenance of the characteristic symmetry of the spin-coupled orbitals. Additional correlation has been included at sensitive regions of the ...
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