Premium
An improved set of mndo parameters for sulfur
Author(s) -
Dewar Michael J. S.,
Reynolds Charles H.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070206
Subject(s) - mndo , sulfur , valence (chemistry) , chemistry , computational chemistry , organic chemistry , molecule
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.