Maximal probability domains in linear molecules.
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, N2, CO, CS, C2H2, and C4H2.
Gallegos
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A
Institute of Computational Chemistry, Campus Montilivi, University of Girona, 17071 Girona, Spain.
Carbó-Dorca
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R
Lodier
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F
Cancès
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E
Savin
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A