Maximal probability domains in linear molecules

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

doi:10.1002/jcc.20180

Maximal probability domains in linear molecules

A. Gallegos
, R. Carbó-Dorca
, F. Lodier
, E. Cancès
, A. Savin

University of Girona
Université Paris Est, ENPC LIGM, IMAGINE
Laboratoire de Chimie Théorique

Research output: Contribution to journal › Article › peer-review

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, N₂, CO, CS, C ₂H₂, and C₄H₂.

Original language	English
Pages (from-to)	455-460
Number of pages	6
Journal	Journal of Computational Chemistry
Volume	26
Issue number	5
DOIs	https://doi.org/10.1002/jcc.20180
Publication status	Published - 15 Apr 2005

Keywords

Linear molecules; electron localization function (ELF)
Maximal probability domains

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10.1002/jcc.20180

Cite this

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title = "Maximal probability domains in linear molecules",

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, N2, CO, CS, C 2H2, and C4H2.",

keywords = "Linear molecules; electron localization function (ELF), Maximal probability domains",

author = "A. Gallegos and R. Carb{\'o}-Dorca and F. Lodier and E. Canc{\`e}s and A. Savin",

year = "2005",

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doi = "10.1002/jcc.20180",

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AU - Gallegos, A.

AU - Carbó-Dorca, R.

AU - Lodier, F.

AU - Cancès, E.

AU - Savin, A.

PY - 2005/4/15

Y1 - 2005/4/15

N2 - 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, C 2H2, and C4H2.

AB - 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, C 2H2, and C4H2.

KW - Linear molecules; electron localization function (ELF)

KW - Maximal probability domains

UR - https://www.scopus.com/pages/publications/16244382024

U2 - 10.1002/jcc.20180

DO - 10.1002/jcc.20180

M3 - Article

AN - SCOPUS:16244382024

SN - 0192-8651

VL - 26

SP - 455

EP - 460

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 5

ER -

Maximal probability domains in linear molecules

Abstract

Keywords

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