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

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dc.contributor.authorBubin, Sergiy
dc.contributor.authorAdamowicz, Ludwik
dc.date.accessioned2016-01-27T06:08:00Z
dc.date.available2016-01-27T06:08:00Z
dc.date.issued2004
dc.description.abstractWe took the complete nonrelativistic Hamiltonians for the LiH and LiH2 systems, as well as their deuterated isotopomers, we separated the kinetic energy of the center of mass motion from the Hamiltonians, and with the use of the variational method we optimized the ground-state nonadiabatic wave functions for the systems expanding them in terms of n-particle explicitly correlated Gaussian functions. With 3600 functions in the expansions we obtained the lowest ever ground-state energies of LiH, LiD, LiH2, and LiD2 and these values were used to determine LiH and LiD electrons affinities ~EAs! yielding 0.330 30 and 0.327 13 eV, respectively. The present are the first high-accuracy ab initio quantum mechanical calculations of the LiH and LiD EAs that do not assume the Born-Oppenheimer approximation. The obtained EAs fall within the uncertainty brackets of the experimental resultsru_RU
dc.identifier.citationSergiy Bubin, Ludwik Adamowicz; 2004; Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD; JOURNAL OF CHEMICAL PHYSICSru_RU
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/1049
dc.language.isoenru_RU
dc.subjectResearch Subject Categories::NATURAL SCIENCES::Physicsru_RU
dc.subjectnonrelativistic molecular quantum mechanicsru_RU
dc.titleNonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiDru_RU
dc.typeArticleru_RU

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