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Maximal probability domains in linear molecules
Author(s) -
Gallegos A.,
CarbóDorca R.,
Lodier F.,
Cancès E.,
Savin A.
Publication year - 2005
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.20180
Subject(s) - mathematics , statistical physics , physics
Regions of space are defined to maximize the probability to find a given number of electrons within. Their chemical significance and their relationship to the electron localization function (ELF) are explored by analyzing the results for a few linear molecules: LiH, BH, N 2 , CO, CS, C 2 H 2 , and C 4 H 2 . © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 455–460, 2005