dc.contributor.author |
Bubin, Sergiy
|
|
dc.contributor.author |
Formanek, Martin
|
|
dc.contributor.author |
Adamowicz, Ludwik
|
|
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 |
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elsevier.startingpage |
122 |
|
elsevier.endingpage |
126 |
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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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