Quantum mechanical basis for Mulliken population analysis

DOI10.1023/B:JOMC.0000044221.23647.20MaRDI QIDQ703965zbMATH OpenOpenAlexWikidataFDO

Authors R. Carbó-Dorca, Patrick Bultinck

Publication date 12 January 2005

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1023/b:jomc.0000044221.23647.20

zbMATH Keywords

density functionelectron densityatomic chargeLCAO MOMulliken population analysis

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

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Cited in

(6)

• Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion
• Topological population analysis from higher order densities. II: The correlated case
• On the nature of the collective quantum mechanical description of molecular atoms and bonds
• On density function coordinate matrix
• Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms
• A general procedure to obtain quantum mechanical charge and bond order molecular parameters

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