# APPLICATION OF DENSITY FUNCTIONAL THEORY (DFT) IN ADVANCING RESEARCH IN QUEST FOR ALTERNATIVE FUELS

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- Electronic extracule moments of atoms in position and momentum spaces. Koga, Toshikatsu; Matsuyama, Hisashi // Journal of Chemical Physics;3/1/1998, Vol. 108 Issue 9, p3424
Examines the electronic extracule density representing the probability density function for the center-of-mass motion of any pair of electrons. Calculation of electronic extracule moments in position and momentum spaces; Application of the method to the neutral atoms; Relationship of extracule...

- On non-negativity of Fukui function indices. II. Kinkar Roy, Ram; Roy, Ram Kinkar; Hirao, Kimihiko; Pal, Sourav // Journal of Chemical Physics;7/22/2000, Vol. 113 Issue 4
In this article we have tried to critically analyze the factors which cause the condensed Fukui function (FF) indices [f(r)] to attain a negative value in some cases. The evaluation of condensed FF indices needs finite-difference approximation to the electronic charge densities, and the...

- Density functional response approach for the linear and nonlinear electric properties of molecules. Sophy, K. B.; Pal, Sourav // Journal of Chemical Physics;6/22/2003, Vol. 118 Issue 24, p10861
This is a preliminary study toward implementation of analytic density functional response approach for molecules to obtain linear and nonlinear electric properties. The Kohn-Sham framework has been used with Gaussian basis sets. We propose a fully variational approach to obtain the response of...

- The slowly-varying noninteracting electron gas in terms of its kinetic energy density. Ernzerhof, Matthias; Scuseria, Gustavo E.; Hua Guo // Journal of Chemical Physics;3/22/2000, Vol. 112 Issue 12
The noninteracting kinetic energy density Ï„(r)=[FRACTION SHAPE="CASE"][NUM]1[/NUM][DEN]2[/DEN][/FRACTION]âˆ‘[sub i][sup occ]|âˆ‡Ï†[sub i](r)|[sup 2], calculated from the Kohn-Sham orbitals Ï†[sub i], has recently been used to model the exchange energy (E[sub X]). The question...

- Exchange energy density of an atom as a functional of the electron density. Tao, Jianmin // Journal of Chemical Physics;8/22/2001, Vol. 115 Issue 8
An electron-density functional for the conventionally defined exchange energy density of an atom is constructed using Beckeâ€™s inhomogeneity parameter Q[sub B] based on the density matrix expansion of the exchange hole. The proposed functional (the energy density meta-generalized gradient...

- One-electron properties of several small molecules calculated using the local density approximation within density functional theory. Duffy, Patrick; Chong, Delano P.; Dupuis, Michel // Journal of Chemical Physics;2/22/1995, Vol. 102 Issue 8, p3312
Density functional theory (DFT) is a field enjoying a tremendous recent surge in popularity among theoretical and practical chemists alike because of its ability to more easily handle larger molecular systems than conventional ab initio methods. Until recently, however, assessment of the quality...

- Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom. Chattaraj, Pratim K.; Cedillo, Andrés; Parr, Robert G. // Journal of Chemical Physics;12/22/1995, Vol. 103 Issue 24, p10621
The Fukui function for a neutral atom is expressed as its LDA approximation plus a one-parameter gradient correction, and the resultant formula is numerically tested. Expressing hardness as a density functional involving this Fukui function, global hardness values are determined for several...

- Ab initio study of the gas-phase structure and electronic properties of M-CH[sub 3] (M=Li, Na) and M-CCH (M=Li, Na, K): A combined post-Hartree-Fock and density functional theory study. Scalmani, G.; Brédas, J. L.; Barone, V. // Journal of Chemical Physics;1/15/2000, Vol. 112 Issue 3
The structure of isolated, monomeric M-CH[sub 3] (M=Li, Na) and M-CCH (M=Li, Na, K) has been recently determined by millimeter/submillimeter rotational spectroscopy. These accurate experimental results offer the opportunity for an extensive ab initio study of these molecules in order to assess...

- Radial moments of the electron density: Gas phase results and the effects of solvation. Worsnop, S. Kent; Boyd, Russell J.; Elorza, Jose M.; Sarasola, Cecilia; Ugalde, Jesus M. // Journal of Chemical Physics;1/15/2000, Vol. 112 Issue 3
The radial moments of the electron density, ã€ˆr[sup n]ã€‰, have been calculated for N[sub 2] and H[sub 2]O at the quadratic configuration interaction (with singles and doubles) levels of theory by use of a variety of basis sets. An optimal basis set was chosen from the first set of...