Montgomery Jr., H. E. ; Sen, K. D. (2009) Electron density and its derivatives at the nucleus for spherically confined hydrogen atom International Journal of Quantum Chemistry, 109 (4). pp. 688-692. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.218...
Related URL: http://dx.doi.org/10.1002/qua.21867
Abstract
It is shown that the energy of a hydrogen-like atom confined inside a spherical cavity of radius, R, and potential barrier, V0, is quantitatively defined by the ratio [η''l(0)/η'l(0)]. Here, the conventional spherical density ρ̅(r) is scaled as ηl(r)=ρ̅(r)/r2l and the ratio of the second derivative η''l(r) to ηl(r) is evaluated at the nucleus. Numerical results of the ratios are presented for 1s, 2s, 2p, and 3d states at several values of V0. For such states, the characteristic radii of confinement leading to the well-defined values of energy are identified.
Item Type: | Article |
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Source: | Copyright of this article belongs to John Wiley and Sons. |
Keywords: | Confined Hydrogen Atom; Kato Cusp Condition; Noncovexity of Density; Critical Cage Radius |
ID Code: | 45042 |
Deposited On: | 24 Jun 2011 13:54 |
Last Modified: | 24 Jun 2011 13:54 |
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