An improved set of mndo parameters for sulfur
- 1 April 1986
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 7 (2) , 140-143
- https://doi.org/10.1002/jcc.540070206
Abstract
The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the errors for compounds of sulfur in its higher valence states. Since d AOs are not included, the calculations are still confined to compounds of divalent sulfur.Keywords
This publication has 3 references indexed in Scilit:
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- Ground states of molecules. 45. MNDO results for molecules containing berylliumJournal of the American Chemical Society, 1978
- Ground states of molecules. 38. The MNDO method. Approximations and parametersJournal of the American Chemical Society, 1977