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• W2013800474 abstract "Abstract The MNDO/CI method is tested for the calculation of bond dissociation/radical recombination reactions. The reaction paths for dissociation of HH CH3H, HF, HCl, ClCl, HOH, H2NH, HOOH, HONH2, CH3CH3 have all been calculated using MNDO/CI. The results are compared with experiment and ab initio calculations, where possible. The MNDO method with 3 × 3 CI is sufficient to describe those bond dissociations involving atoms without lone pairs of electrons. Extended CI is necessary to describe the dissociations of molecules containing F and O. The error introduced by using only 3 × 3 CI for cleavage of NH or NC bonds is small enough to be acceptable." @default.
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• W2013800474 date "1985-08-01" @default.
• W2013800474 modified "2023-09-25" @default.
• W2013800474 title "A theoretical study of the bond dissociations of small molecules using MNDO/CI" @default.
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• W2013800474 doi "https://doi.org/10.1016/0166-1280(85)80176-7" @default.
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