Non-additive forces in atomic clusters: The case of Ag n

IG Kaplan, R Santamaria, O Novaro - Molecular Physics, 1995 - Taylor & Francis
The closed recurrence formula which expresses the energy of m-body interactions through
the energies of 2-, 3-and (m-1)-body ones is obtained. The m-body contributions to the …

An ab initio approach to bulk and surface properties of many-body energies and adsorptivity in MgO crystal

AS Shalabi, AM El-Mahdy - Journal of Physics and Chemistry of Solids, 1999 - Elsevier
A finite MgO crystal, in which Coulomb potential in the bulk region closely approximates the
Madelung potential in the host crystal, is constructed. A method was then suggested for …

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

IG Kaplan, R Santamaria… - International Journal of …, 1995 - Wiley Online Library
We discuss the physical nature of nonadditivity in many‐particle systems and the methods of
calculations of nonadditive contributions to the interaction energy. For neutral clusters, a …

Characterization of van der Waals interaction potentials D4h and Td configurations of He4

AS Shalabi, EM Nour… - International Journal of …, 2000 - Wiley Online Library
4h regular tetrahedral T configurations of He were examined at the matrix HartreeFock, d 4
many-body perturbation theory, coupled-cluster theory, and configuration interaction levels …

Theoretical characterization and many-body expansion analysis of BF3, BCl3, AlF3 and AlCl3 interactions

AS Shalabi, KA Kamel, MM Assem - Theoretica chimica acta, 1995 - Springer
Metalloid-nonmetal and Metal-nonmetal interactions of BF 3, BCl 3, AlF 3 and AlCl 3 were
examined at the matrix Hartree Fock level of ab initio theory. Structural and energetic …

Comparative study of errors in HeH interaction energy calculations

AS Shalabi, KM Eid, MA Kamel… - International journal of …, 1998 - Wiley Online Library
Basis set truncation error (BSTE), size extensivity Error (SEE), zero point vibrational energy
(ZPVE), and basis set superposition error (BSSE) of HeH− weak van der Waals interaction …

Many body expansion and ion diffusion in LiH crystal

AS Shalabi, KM Eid, AM El-Mahdy, MA Kamel - Journal of Physics and …, 1998 - Elsevier
A finite LiH lattice whose Madelung potential in the central region closely approximates the
Madelung potential in the host crystal is constructed. Hartree-Fock calculations were then …

Møller-Plesset fourth order perturbations and group theoretical formalism for C2v and D3h isomers of ozone

AS Shalabi - Journal of Molecular Structure: THEOCHEM, 1992 - Elsevier
Møller-Plesset fourth order perturbations and group theoretical formalism for C 2v and D 3h
forms of ozone are considered. It is concluded that the C 2v and D 3h forms are isomers …

Multibody and fourier expansion analysis of Li2F2 ions at crystal and cluster geometries

AS Shalabi - Journal of Physics and Chemistry of Solids, 1993 - Elsevier
MULTIBODY AND: FOUREER EXPANSION ANALYSIS OF L&F, IONS AT CRYSTAL AND
CLUSTER GEOMETRIES Page 1 1. Phys. C&m. Sdids Vol. 54. No. 6. pp. 165-168. 1993 …

Converged Hartree-Fock and electron correlation calculations using systematically constructed basis sets of primitive Gaussian type functions of s-symmetry

AS Shalabi - JOHN WILEY\& SONS LTD, 1996 - publications.zu.edu.eg
The convergence of the matrix Hartree-Fock energies of Li+, H-and LiH prototype systems
and electron correlation energies of LiH are studied when a systematic procedure for the …