TITLE

Radial moments of the electron density: Gas phase results and the effects of solvation

AUTHOR(S)
Worsnop, S. Kent; Boyd, Russell J.; Elorza, Jose M.; Sarasola, Cecilia; Ugalde, Jesus M.
PUB. DATE
January 2000
SOURCE
Journal of Chemical Physics;1/15/2000, Vol. 112 Issue 3
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The radial moments of the electron density, 〈r[sup n]〉, 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 calculations and then used with several conventional ab initio and density functional methods to compute the moments for a representative set of molecules: N[sub 2], CO, CH[sub 4], NH[sub 3], H[sub 2]O, HF, SiH[sub 4], PH[sub 3], H[sub 2]S, HCl, CH[sub 3]OH, and CH[sub 3]SH. The effects of solvation on the radial moments were also studied using the Onsager model and an extension of the Tomasi polarized continuum model. © 2000 American Institute of Physics.
ACCESSION #
4411844

 

Related Articles

  • Technique for incorporating the density functional Hessian into the geometry optimization of biomolecules, solvated molecules, and large floppy molecules. Chang, R.; Barile, P. A.; Maslen, P. E. // Journal of Chemical Physics;5/8/2004, Vol. 120 Issue 18, p8379 

    Traditional geometry optimization methods require the gradient of the potential surface, together with a Hessian which is often approximated. Approximation of the Hessian causes difficulties for large, floppy molecules, increasing the number of steps required to reach the minimum. In this...

  • 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 τ(r)=[FRACTION SHAPE="CASE"][NUM]1[/NUM][DEN]2[/DEN][/FRACTION]∑[sub i][sup occ]|∇φ[sub i](r)|[sup 2], calculated from the Kohn-Sham orbitals φ[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 Becke’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...

  • Theory of ion solvation dynamics in mixed dipolar solvents. Yoshimori, Akira; Day, Tyler J.F. // Journal of Chemical Physics;8/22/1998, Vol. 109 Issue 8, p3222 

    Investigates the dynamics of selective ion solvation in binary dipolar solvents using the time dependent density functional theory. Application of the reference hypernetted-chain approximation; Comparison between the theory and molecular dynamic simulation; Dependence of relaxation on solvent...

  • Solvation free energies of polar molecular solutes: Application of the two-sphere Born radius in continuum models of solvation. Babu, C. Satheesan; Lim, Carmay // Journal of Chemical Physics;1/8/2001, Vol. 114 Issue 2 

    A two-sphere description of the effective Born radius for spherical ions was found in previous work to yield accurate free energies for spherical ions. This effective Born radius (R[sub eff]) was identified as the mean of the ionic radius (R[sub ion]) and the distance to the first peak of the...

  • Treatment of the outlying charge in continuum solvation models. Klamt, Andreas; Jonas, Volker // Journal of Chemical Physics;12/8/1996, Vol. 105 Issue 22, p9972 

    Continuum solvation models have proven to yield very valuable information about solvation effects, if cavities close to the van der Waals surface of the solutes are used for the calculation of the screening charges. Unfortunately, such cavity size implies that a small but significant portion of...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics