✦ LIBER ✦

Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms

✍ Scribed by Pacios, L. F.; G�mez, P. C.

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 368 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19980415)19:5<488::aid-jcc2>3.0.co;2-i

No coin nor oath required. For personal study only.

✦ Synopsis

An approximation to the Fukui function in atoms recently proposed in the form of a gradient correction to the local density approximation expression is here investigated. The spatial behavior of this function is analyzed, focusing on the gradient correction term. Physical information on the shell structure of atoms is shown to be conveyed by the radial distribution of that Ž . term. The analytically modeled densities AMD procedure is also implemented, and global atomic hardnesses are calculated with Hartree-Fock and AMD representations of atomic electron densities.

📜 SIMILAR VOLUMES

Effects of finite basis set expansion an

Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions

✍ F. De Proft; K.D. Sen; P. Geerlings 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 310 KB

The shell structure of a selected number of atoms is studied using the average local electrostatic potential function V(r)/p(r) and Gaussian type orbitals. In addition, the influence of electron correlation on this function is discussed: these effects are shown to be small and can be neglected in co