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dc.contributor.author | Bubin, Sergiy![]() |
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dc.contributor.author | Formanek, Martin![]() |
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dc.contributor.author | Adamowicz, Ludwik![]() |
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dc.creator | Sergiy, Bubin | |
dc.date.accessioned | 2017-12-21T03:42:18Z | |
dc.date.available | 2017-12-21T03:42:18Z | |
dc.date.issued | 2016-03-01 | |
dc.identifier | DOI:10.1016/j.cplett.2016.01.056 | |
dc.identifier.citation | Sergiy Bubin, Martin Formanek, Ludwik Adamowicz, Universal all-particle explicitly-correlated Gaussians for non-Born–Oppenheimer calculations of molecular rotationless states, In Chemical Physics Letters, Volume 647, 2016, Pages 122-126 | en_US |
dc.identifier.issn | 00092614 | |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0009261416000786 | |
dc.identifier.uri | http://nur.nu.edu.kz/handle/123456789/2982 | |
dc.description.abstract | Abstract Complex explicitly correlated one-center all-particle Gaussian functions (CECGs) are tested as basis functions for molecular non-Born–Oppenheimer (non-BO) calculations. The tests concern the complete spectrum of the 23 bound pure vibrational states of the HD+ ion. The tests show that CECGs are very effective in representing both the nuclear-nuclear correlation and the vibrational oscillation of the wave functions in terms of the internuclear distance. This finding is important because it paves the way for high-accuracy non-BO calculations of bound vibrational states of molecules with more than two nuclei that have never been performed before. | en_US |
dc.language.iso | en | en_US |
dc.publisher | Chemical Physics Letters | en_US |
dc.relation.ispartof | Chemical Physics Letters | |
dc.title | Universal all-particle explicitly-correlated Gaussians for non-Born–Oppenheimer calculations of molecular rotationless states | en_US |
dc.type | Article | en_US |
dc.rights.license | Copyright © 2016 Elsevier B.V. All rights reserved. | |
elsevier.identifier.doi | 10.1016/j.cplett.2016.01.056 | |
elsevier.identifier.eid | 1-s2.0-S0009261416000786 | |
elsevier.identifier.pii | S0009-2614(16)00078-6 | |
elsevier.identifier.scopusid | 84957579780 | |
elsevier.volume | 647 | |
elsevier.coverdate | 2016-03-01 | |
elsevier.coverdisplaydate | March 2016 | |
elsevier.startingpage | 122 | |
elsevier.endingpage | 126 | |
elsevier.openaccess | 0 | |
elsevier.openaccessarticle | false | |
elsevier.openarchivearticle | false | |
elsevier.teaser | Complex explicitly correlated one-center all-particle Gaussian functions (CECGs) are tested as basis functions for molecular non-Born–Oppenheimer (non-BO) calculations. The tests concern the complete... | |
elsevier.aggregationtype | Journal | |
workflow.import.source | science |
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