Chattaraj, P. K. ; Sarkar, U. (2003) Chemical reactivity of the spherically confined atoms Chemical Physics Letters, 372 (5-6). pp. 805-809. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0009-2614(03)00516-5
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 71217 |
| Deposited On: | 24 Nov 2011 08:41 |
| Last Modified: | 24 Nov 2011 08:41 |
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