Some novel characteristics of atomic information entropies

Gadre, Shridhar R. ; Sears, Stephen B. ; Chakravorty, Subhas J. ; Bendale, Rajeev D. (1985) Some novel characteristics of atomic information entropies Physical Review A, 32 (5). pp. 2602-2606. ISSN 1050-2947

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Near-Hartree-Fock information entropies Sρ=-Fρ(r)lnρ(r)dr and Sγ=-Fγ (ρ)lnρ(ρ)dρ, where ρ(r) and ρ(ρ) are one-electron densities in coordinate and momentum space, respectively, have been computed for atoms in their ground and excited states. The information entropies for the harmonic oscillator and hydrogen atom as prototype systems are also discussed. The result of this exercise is a numerical discovery that for the ground state, Sρ+Sγ shows its minimum value. This study for atoms in their ground states, using wave functions of single-zeta, double-zeta, and near-Hartree-Fock quality, also unearths a startling feature that the entropy sum, Sρ+Sγ , increases with an enhancement in the ground-state wave-function quality.

Item Type:Article
Source:Copyright of this article belongs to American Physical Society.
ID Code:10359
Deposited On:04 Nov 2010 05:56
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