Analytical investigations of an electron-water molecule pseudopotential. I. Exact calculations on a model system

L. Túri, Marie Pierre Gaigeot, Nicolas Levy, Daniel Borgis

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

The exact quantum mechanical calculation of the electron-water molecule pseudopotential was analyzed in the static-exchange approximation. The equivalence of the static-exchange equations for the excess electron and the Hartree-Fock equation was discussed for the neutral molecule. A pseudo-Hamiltonian and its ground-state solution, an exact pseudo-wave function was also introduced. The results depicted the proper asymptotic behavior of the pseudo-wave function. The pseudo-wave function is shown to serve as a model to test the validity of various approximations in electron-molecule pseudopotential theory.

Original languageEnglish
Pages (from-to)7805-7815
Number of pages11
JournalThe Journal of Chemical Physics
Volume114
Issue number18
DOIs
Publication statusPublished - May 8 2001

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Wave functions
pseudopotentials
wave functions
Molecules
Electrons
Water
water
molecules
Hamiltonians
electrons
approximation
Ground state
equivalence
ground state

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Analytical investigations of an electron-water molecule pseudopotential. I. Exact calculations on a model system. / Túri, L.; Gaigeot, Marie Pierre; Levy, Nicolas; Borgis, Daniel.

In: The Journal of Chemical Physics, Vol. 114, No. 18, 08.05.2001, p. 7805-7815.

Research output: Contribution to journalArticle

Túri, L. ; Gaigeot, Marie Pierre ; Levy, Nicolas ; Borgis, Daniel. / Analytical investigations of an electron-water molecule pseudopotential. I. Exact calculations on a model system. In: The Journal of Chemical Physics. 2001 ; Vol. 114, No. 18. pp. 7805-7815.
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