Title: PROBABILITY DISTRIBUTIONS AND VALENCE SHELLS IN ATOMS
Abstract: Reviews of Modern Quantum Chemistry, pp. 43-62 (2002) No AccessPROBABILITY DISTRIBUTIONS AND VALENCE SHELLS IN ATOMSAndreas SavinAndreas SavinLaboratoire de Chimie Théorique, CNRS et Université Pierre et Marie Curie, 4, place Jussieu, F-75252 Paris, Francehttps://doi.org/10.1142/9789812775702_0003Cited by:22 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: Formulas for the probabilities of finding ν electrons in an arbitrarily chosen volume, Ω are presented, and computed for Hartree-Fock atoms. Maximizing the difference between the Hartree-Fock and independent particle model probabilities (originating in the Pauli principle), provides a good indicator for a spatial separation of the valence shell in atoms, from Li to Xe. FiguresReferencesRelatedDetailsCited By 22Shape and topology optimization for maximum probability domains in quantum chemistryB. Braida, J. Dalphin, C. Dapogny, P. Frey and Y. Privat30 June 2022 | Numerische Mathematik, Vol. 151, No. 4Electron group localization in atoms and moleculesBernard Silvi and Esmaïl Alikhani28 Jun 2022 | The Journal of Chemical Physics, Vol. 156, No. 24The effect of uncertainty on building blocks in moleculesAnthony Scemama and Andreas Savin21 Jun 2022 | The Journal of Chemical Physics, Vol. 156, No. 23Chemical Response Functions in (Quasi‐)Degenerate StatesPatrick Bultinck and Carlos Cárdenas15 April 2022Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain PartitionsDaria Van Hende, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck and Patrick Bultinck et al.8 January 2022 | Journal of Computational Chemistry, Vol. 43, No. 7Latin American contributions to quantum chemical topologyMarco A. García-Revilla, Fernando Cortés-Guzmán, Tomás Rocha-Rinza and Jesús Hernández-Trujillo8 October 2018 | International Journal of Quantum Chemistry, Vol. 119, No. 2Bonding in molecular crystals from the local electronic pressure viewpointVladimir G. Tsirelson, Adam I. Stash and Ilya V. Tokatly11 November 2015 | Molecular Physics, Vol. 114, No. 7-8Maximum probability domains for Hubbard modelsGuillaume Acke, Stijn De Baerdemacker, Pieter W. Claeys, Mario Van Raemdonck and Ward Poelmans et al.29 February 2016 | Molecular Physics, Vol. 114, No. 7-8Electron Pairs in Position SpaceM. Kohout27 October 2015On the stability of some analytically solvable maximum probability domainsM. Menéndez and A. Martín Pendás1 August 2014 | Theoretical Chemistry Accounts, Vol. 133, No. 9The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryMauro Causà, Maddalena D'Amore, Carmine Garzillo, Francesco Gentile and Andreas Savin14 November 2012Effects of molecular dynamics and solvation on the electronic structure of molecular probesPasquale Caruso, Mauro Causà, Paola Cimino, Orlando Crescenzi and Maddalena D'Amore et al.10 April 2012Understanding Maximum Probability Domains with Simple ModelsOsvaldo Mafra Lopes, Benoît Braïda, Mauro Causà and Andreas Savin17 September 2011Nature of Chemical Interactions from the Profiles of Electron Delocalization IndicesMarco García-Revilla, Paul L. A. Popelier, Evelio Francisco and Ángel Martín Pendás25 May 2011 | Journal of Chemical Theory and Computation, Vol. 7, No. 6Domain Averaged Fermi Hole Analysis for Open-Shell SystemsRobert Ponec and Ferran Feixas22 April 2009 | The Journal of Physical Chemistry A, Vol. 113, No. 19Analytic Models of Domain-Averaged Fermi Holes: A New Tool for the Study of the Nature of Chemical BondsRobert Ponec, David L. Cooper and Andreas Savin7 Apr 2008 | Chemistry - A European Journal, Vol. 14, No. 11Maximum probability domains from Quantum Monte Carlo calculationsAnthony Scemama, Michel Caffarel and Andreas Savin1 January 2006 | Journal of Computational Chemistry, Vol. 28, No. 1Bonding indicators from electron pair density functionalsMiroslav Kohout1 January 2007 | Faraday Discuss., Vol. 135Quantum Monte Carlo Calculation of Correlation Effects on Bond OrdersCarsten Müller, Heinz-Jürgen Flad, Miroslav Kohout and Joachim Reinhold22 June 2006 | Theoretical Chemistry Accounts, Vol. 117, No. 1On the significance of ELF basinsAndreas Savin1 Sep 2005 | Journal of Chemical Sciences, Vol. 117, No. 5INVESTIGATING THE VOLUME MAXIMIZING THE PROBABILITY OF FINDING ν ELECTRONS FROM VARIATIONAL MONTE CARLO DATAANTHONY SCEMAMA ()21 November 2011 | Journal of Theoretical and Computational Chemistry, Vol. 04, No. 02Maximal probability domains in linear moleculesA. Gallegos, R. Carbó-Dorca, F. Lodier, E. Cancès and A. Savin2 February 2005 | Journal of Computational Chemistry, Vol. 26, No. 5 Reviews of Modern Quantum ChemistryMetrics History PDF download
Publication Year: 2002
Publication Date: 2002-12-01
Language: en
Type: book-chapter
Indexed In: ['crossref']
Access and Citation
Cited By Count: 25
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