AN IMPROVED SET OF MNDO PARAMETERS FOR SULFUR
AN IMPROVED SET OF MNDO PARAMETERS FOR SULFUR
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DOI：
10.1002/jcc.540070206
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发表时间：
1986-04-01
影响因子：
3
通讯作者：
REYNOLDS, CH
中科院分区：
文献类型：
--
作者：
DEWAR, MJS;REYNOLDS, CH
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.
