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Density Functionals of Chemical Bonding
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
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 functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems.
Keywords: density functional theory; electronic localization function; kinetic energy; exchange energy; correlation energy; exchange-correlation energy; electronegativity; chemical hardness; QSPR.
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MDPI and ACS Style
Putz, M.V. Density Functionals of Chemical Bonding. Int. J. Mol. Sci. 2008, 9, 1050-1095.
Putz MV. Density Functionals of Chemical Bonding. International Journal of Molecular Sciences. 2008; 9(6):1050-1095.
Putz, Mihai V. 2008. "Density Functionals of Chemical Bonding." Int. J. Mol. Sci. 9, no. 6: 1050-1095.