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density functionals of chemical bonding密度泛函,化学成键
Int. J. Mol. Sci. 2008, 9, 1050-1095; DOI: 10.3390/ijms9061050 OPEN ACCESS Special Issue International Journal of Molecular Sciences The Chemical Bond and Bonding ISSN 1422-0067 /ijms/ Review Density Functionals of Chemical Bonding Mihai V. Putz Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania E-mails: mvputz@cbg.uvt.ro or mv_putz@; Web: www.cbg.uvt.ro/mvputz. Received: 30 April 2008; in revised form: 9 June 2008 / Accepted: 10 June 2008 / Published: 26 June 2008 Abstract: The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density function
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