Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD

Sergiy Bubin; Ludwik Adamowicz

doi:10.1063/1.1786580

Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD

Sergiy Bubin, Ludwik Adamowicz

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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 language	English (US)
Pages (from-to)	6249-6253
Number of pages	5
Journal	Journal of Chemical Physics
Volume	121
Issue number	13
DOIs	https://doi.org/10.1063/1.1786580
State	Published - Oct 1 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AB - 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.

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Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD

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