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- W2058872640 abstract "Results of MCSCF(GVB)+CI calculations are presented for the H3CAlH and H3CAlH bond dissociation energies. Using the AlH2 molecule as a test case it is shown that reliable bond energies can be obtained by considering only the differential correlation effects on the chemical bond being broken and the relaxation effects on its neighbouring bonds. The AlH bond (39.32 kcal mol−1) is found to be stronger than the AlC bond (33.36 kcal mol−1), but both bonds are weaker than the HAlH bond." @default.
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- W2058872640 date "1993-05-01" @default.
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- W2058872640 title "An MCSCF+CI calculation of the H3CAlH and H3CAlH bond dissociation energies" @default.
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- W2058872640 doi "https://doi.org/10.1016/0166-1280(93)85033-u" @default.
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