CNDO/2 calculations of the interactions of formamide and imidazole: Another failure of CNDO/2 |
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Authors: | S.F. Abdulnur R.L. Flurry |
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Abstract: | The interaction energy curve of the formamide-imidazole system resulting from the CNDO/2 method exhibits a superfluous minimum at a much smaller separation than the sum of the van der Waals radii of the closest atoms, and a low maximum at this latter distance. The relationship of the interaction energies using CNDO/2 and those using the atomic charges on the two molecules is investigated for this system. |
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