Spectral-moment constrained density matrices of maximum entropy for solvated electrons
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 84 (12) , 1913-1922
- https://doi.org/10.1039/f29888401913
Abstract
A single-particle density matrix for a solvated electron that pertains to its motion relative to its mean location has been obtained by maximizing its entropy subject to a constraint on the value of its Heisenberg Product. The latter quantity is the product of the mean dispersion-in-position and the mean dispersion-in-momentum of the solvated electron, which are determined by the inverse-first and first moments, respectively, of the solvated electron's optical absorption spectrum. The resulting density matrix is expressible as a canonical distribution function of a spherical-harmonic oscillator in equilibrium, with spectrally determined distribution modulus and force constant of the potential.Keywords
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