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An improved description of lone pairs by a modified PCILO method
Author(s) -
Lochmann R.,
Weller Th.,
Deininger D.
Publication year - 1982
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.540030408
Subject(s) - lone pair , computer science , computational chemistry , chemistry , physics , quantum mechanics , molecule
The inadequate description of molecular systems involving lone pairs by the original PCILO method is analyzed on some examples. A modified PCILO version for the lone‐pair description is proposed. The success of this method is represented in the same examples.