Density functionals of chemical bonding

被引：41

作者：

Putz, Mihai V. ^{[1
]}

机构：

[1] W Univ Timisoara, Dept Chem, Lab Computat & Struct Phys Chem, RO-300115 Timisoara, Romania

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2008年 / 9卷 / 06期

关键词：

density functional theory; electronic localization function; kinetic energy; exchange energy; correlation energy; exchange-correlation energy; electronegativity; chemical hardness; QSPR;

D O I：

10.3390/ijms9061050

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：1050 / 1095

页数：46

共 136 条

[61] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[62] EXCHANGE AND EXCHANGE-CORRELATION FUNCTIONALS BASED ON THE GRADIENT CORRECTION OF THE ELECTRON-GAS [J].

LEE, H ;

BARTOLOTTI, LJ .

PHYSICAL REVIEW A, 1991, 44 (03) :1540-1542

[63] Exact local exchange potential from Fock equations at vanishing coupling constant, and delta T-c/delta n from wave-function calculations at full coupling constant [J].

Levy, M ;

Ernzerhof, M ;

Gorling, A .

PHYSICAL REVIEW A, 1996, 53 (06) :3963-3965

[64] Density-functional exchange identity from coordinate scaling [J].

Levy, M ;

Gorling, A .

PHYSICAL REVIEW A, 1996, 53 (05) :3140-3142

[65] DENSITY-FUNCTIONAL EXCHANGE CORRELATION THROUGH COORDINATE SCALING IN ADIABATIC CONNECTION AND CORRELATION HOLE [J].

LEVY, M .

PHYSICAL REVIEW A, 1991, 43 (09) :4637-4646

[66]

Levy M, 1985, DENSITY FUNCTIONAL M, V123, P11

[67] SELF-CONSISTENT-FIELD CALCULATIONS OF ATOMS AND IONS USING A MODIFIED LOCAL-DENSITY APPROXIMATION [J].

LIBERMAN, DA ;

ALBRITTON, JR ;

WILSON, BG ;

ALLEY, WE .

PHYSICAL REVIEW A, 1994, 50 (01) :171-176

[68] Expansion of the density-functional energy components Ec and Tc in terms of moments of the electron density [J].

Liu, S ;

Nagy, A ;

Parr, RG .

PHYSICAL REVIEW A, 1999, 59 (02) :1131-1134

[69] Alternative definition of exchange-correlation charge in density functional theory [J].

Liu, SB ;

Ayers, PW ;

Parr, RG .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (14) :6197-6203

[70] Local-density approximation, hierarchy of equations, functional expansion, and adiabatic connection in current-density-functional theory [J].

Liu, SB .

PHYSICAL REVIEW A, 1996, 54 (02) :1328-1336

← 2 3 4 5 6 7 8 9 10 11 →