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Maximal probability domains in linear molecules

✍ Scribed by A. Gallegos; R. Carbó-Dorca; F. Lodier; E. Cancès; A. Savin

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
142 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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

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