Position, momentum, and phase-space one-electron densities of H2, N2, and LiH

Electronic position and momentum densities are commonly used to study bonding. The Husimi function, a phase-space density, complements our understanding of these usual densities. Its value at position q and momentum k gives the probability for finding an electron in a Gaussian wave packet state cent...

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Published in:The Journal of chemical physics 1988-12, Vol.89 (11), p.6860-6869
Main Authors: ANCHELL, J. L, HARRIMAN, J. E
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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description Electronic position and momentum densities are commonly used to study bonding. The Husimi function, a phase-space density, complements our understanding of these usual densities. Its value at position q and momentum k gives the probability for finding an electron in a Gaussian wave packet state centered at q, k. We have examined these functions for H2, LiH, and N2. We find that the Husimi function provides a useful physical decomposition of coordinate density differences into regions labeled by the momentum and of momentum density or density difference into contributions from different spatial regions.
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subjects Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
title Position, momentum, and phase-space one-electron densities of H2, N2, and LiH
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