Nonrelativistic molecular quantum mechanics without approximations

Electron affinities of LiH and LiD

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

A complete nonrelativistic Hamiltonians for the LiH and LiD systems was investigated. The adiabatic electron affinities of LiH and LiD were 0.342±0.012 eV for the former and 0.337±0.012 eV for the latter system. The ground state noadiabatic wave functions were optimized for the systems expanding them in terms of n-particles explicity. With 3600 functions in the expansion the lowest ever ground state energies of LiH, LiD, LiH - and LiH - were obtained.

Original languageEnglish (US)
Pages (from-to)6249-6253
Number of pages5
JournalThe Journal of Chemical Physics
Volume121
Issue number13
DOIs
StatePublished - Oct 1 2004

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Electron affinity
Quantum theory
electron affinity
Ground state
quantum mechanics
Hamiltonians
ground state
Wave functions
approximation
wave functions
expansion
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Nonrelativistic molecular quantum mechanics without approximations : Electron affinities of LiH and LiD. / Bubin, Sergiy; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 121, No. 13, 01.10.2004, p. 6249-6253.

Research output: Contribution to journalArticle

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