Anharmonicity of Weakly Bound M+−H2 Complexes

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dc.contributor.author De Silva, Nuwan
dc.contributor.author Njegic, Bosiljka
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T08:41:24.000
dc.date.accessioned 2020-06-30T01:21:05Z
dc.date.available 2020-06-30T01:21:05Z
dc.date.copyright Sat Jan 01 00:00:00 UTC 2011
dc.date.issued 2011-03-01
dc.description.abstract <p>The anharmonicity of weakly bound complexes is studied using the vibrational self-consistent field (VSCF) approach for a series of metal cation dihydrogen (M+−H2) complexes. The H−H stretching frequency shifts of M+−H2 (M+ = Li+, Na+, B+, and Al+) complexes are calculated with the coupled-cluster method including all single and double excitations with perturbative triples (CCSD(T)) level of theory with the cc-pVTZ basis set. The calculated H−H stretching frequency of Li+−H2, B+−H2, Na+−H2, and Al+−H2 is red-shifted by 121, 202, 74, and 62 cm<strong>-1</strong>, respectively, relative to that of unbound H2. The calculated red shifts and their trends are in good agreement with the available experimental and previously calculated data. Insight into the observed trends is provided by symmetry adapted perturbation theory (SAPT).</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry A</em> 115 (2011): 3272, doi:<a href="http://dx.doi.org/10.1021/jp111299m" target="_blank">10.1021/jp111299m</a>. Copyright 2011 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/558/
dc.identifier.articleid 1560
dc.identifier.contextkey 7944960
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/558
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/15028
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/558/0-L_2011_Gordon_AnharmonicityWeakly.pdf|||Sat Jan 15 00:56:18 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/558/2011_Gordon_AnharmonicityWeakly.pdf|||Sat Jan 15 00:56:20 UTC 2022
dc.source.uri 10.1021/jp111299m
dc.subject.disciplines Chemistry
dc.title Anharmonicity of Weakly Bound M+−H2 Complexes
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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