Chemical reactivity of the spherically confined atoms

Softness, polarizability and mean excitation energy are calculated for several atoms confined in a spherical box, using numerical Hartree-Fock technique with a Dirichlet boundary condition. Both softness and polarizability increase and mean excitation energy decreases and ultimately level off when the size of the box increases. In general softness and polarizability decrease along a period and increase along a group of the periodic table. Softness varies linearly with the cuberoot of polarizability for all the confined systems. Energy, virial and various moments follow the expected trends. (C) 2003 Elsevier Science B.V. All rights reserved.