Some novel characteristics of atomic information entropies
- 1 November 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 32 (5) , 2602-2606
- https://doi.org/10.1103/physreva.32.2602
Abstract
Near–Hartree-Fock information entropies =-Fρ(r)lnρ(r)dr and =-F γ(p)lnγ(p)dp, where ρ(r) and γ(p) 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, + 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, +, increases with an enhancement in the ground-state wave-function quality.
Keywords
This publication has 13 references indexed in Scilit:
- Information entropy and Thomas-Fermi theoryPhysical Review A, 1984
- Entropic uncertainty relationsPhysics Letters A, 1984
- Basis set quality. II. Information theoretic appraisal of various s‐ orbitalsInternational Journal of Quantum Chemistry, 1983
- Density Functional TheoryAnnual Review of Physical Chemistry, 1983
- Maximum-entropy inference and momentum density approachThe Journal of Chemical Physics, 1983
- Entropic Formulation of Uncertainty for Quantum MeasurementsPhysical Review Letters, 1983
- Uncertainty in Quantum MeasurementsPhysical Review Letters, 1983
- Molecular properties and basis set quality: An approach based on information theoryInternational Journal of Quantum Chemistry, 1981
- On the Quantum‐Mechanical Kinetic Energy as a Measure of the Information in a DistributionIsrael Journal of Chemistry, 1980
- Uncertainty relations for information entropy in wave mechanicsCommunications in Mathematical Physics, 1975