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- W2288752014 abstract "Potential energy curves have been computed using SCF and CI techniques for ground and excited state interactions of H/sub 2/ with H/sub 2//sup +/. A total of seven planar and two nonplanar interaction geometries have been studied. In all cases the H/sub 2/ and H/sub 2//sup +/ bond lengths were restricted to their equilibrium values, while the intermolecular H/sub 2/-H/sub 2//sup +/ distance varied from 0.5 to 12 au. Ground state binding energies were found to range from 0.4 to 1.6 eV in the SCF calculations and from 0.8 to 1.9 eV in the complete single-and-double excitation CI calculations (SD-CI). In both SCF and SD-CI calculations, the most stable geometry was found to be the perpendicular orientation, with the H/sub 2//sup +/ molecule lying on a line bisecting the H/sub 2/ bond axis. Potential curves were also computed for the charge-transfer excited state of H/sub 2/-H/sup +//sub 2/, and these results are discussed in terms of their implications for the dynamics of charge exchange reactions." @default.
- W2288752014 created "2016-06-24" @default.
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- W2288752014 date "1981-03-01" @default.
- W2288752014 modified "2023-09-24" @default.
- W2288752014 title "SCF and CI potential energy curves for H/sub 2/-H/sub 2//sup +/ interactions" @default.
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