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Density Functionals of Chemical Bonding

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Year: 2008, Volume: 9, Issue: 5

Year: 2008, Volume: 9, Issue: 4

Year: 2008, Volume: 9, Issue: 3

Year: 2008, Volume: 9, Issue: 2

Year: 2008, Volume: 9, Issue: 1

Year: 2007, Volume: 8

Density Functionals of Chemical Bonding

Content Provider	PubMed Central
Author	Putz, Mihai V.
Copyright Year	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.
Related Links	http://dx.doi.org/10.3390/ijms9061050
Ending Page	1095
Page Count	46
Starting Page	1050
File Format	PDF
ISSN	14220067
e-ISSN	14220067
Journal	International Journal of Molecular Sciences
Issue Number	6
Volume Number	9
Language	English
Publisher	Molecular Diversity Preservation International (MDPI)
Publisher Date	2008-06-01
Access Restriction	Open
Rights Holder	Molecular Diversity Preservation International (MDPI)
Subject Keyword	Physical and Theoretical Chemistry Inorganic Chemistry Organic Chemistry Spectroscopy Molecular Biology Catalysis Computer Science Applications Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Organic Chemistry Medicine Molecular Biology Physical and Theoretical Chemistry Catalysis Inorganic Chemistry Computer Science Applications

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