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Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet state


Metadata FieldValueLanguage
dc.contributorEvangelos Miliordos; ezm0048@auburn.eduen_US
dc.creatorMiliordos, Evangelos
dc.creatorHunt, Katharine L. C.
dc.date.accessioned2020-06-25T12:07:49Z
dc.date.available2020-06-25T12:07:49Z
dc.date.created2018
dc.identifier10.1063/1.5066308en_US
dc.identifier.urihttps://aip-scitation-org.spot.lib.auburn.edu/doi/full/10.1063/1.5066308en_US
dc.identifier.urihttp://hdl.handle.net/11200/49894
dc.description.abstractIn this work, we provide values for the quadrupole moment Theta, the hexadecapole moment Phi, the dipole polarizability alpha, the quadrupole polarizability C, the dipole-octopole polarizability E, the second dipole hyperpolarizability gamma, and the dipole-dipole-quadrupole hyperpolarizability B for the hydrogen molecule in the ground singlet state, evaluated by finite-field configuration interaction singles and doubles (CISD) and coupled-cluster singles and doubles (CCSD) methods for 26 different H-H separations r, ranging from 0.567 a.u. to 10.0 a.u. Results obtained with various large correlation-consistent basis sets are compared at the vibrationally averaged bond length r(0) in the ground state. Results over the full range of r values are presented at the CISD/d-aug-cc-pV6Z level for all of the independent components of the property tensors. In general, our values agree well with previous ab initio results of high accuracy for the ranges of H-H distances that have been treated in common. To our knowledge, for H-2 in the ground state, our results are the first to be reported in the literature for Phi for r > 7.0 a.u., gamma and B for r > 6.0 a.u., and C and E for any H-H separation outside a narrow range around the potential minimum. Quantum Monte Carlo values of Theta have been given previously for H-H distances out to 10.0 a.u., but the statistical error is relatively large for r > 7.0 a.u. At the larger r values in this work, alpha(xx) and alpha(zz) show the expected functional forms, to leading order in r(-1). As r increases further, Theta and Phi vanish, while alpha, gamma, and the components of B converge to twice the isolated-atom values. Components of C and E diverge as r increases. Vibrationally averaged values of the properties are reported for all of the bound states (vibrational quantum numbers upsilon = 0-14) with rotational quantum numbers J = 0-3. Published by AIP Publishing.en_US
dc.formatPDFen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.subjectab-initio calculationsen_US
dc.subjectcentrosymmetric linear-moleculesen_US
dc.subjectcollision-induced absorptionen_US
dc.subjectder-waals interactionsen_US
dc.subjectgradient-induced birefringenceen_US
dc.subjectinduced rototranslational spectraen_US
dc.subjectnonlinear optical-propertiesen_US
dc.subjectraman overtone intensitiesen_US
dc.subjectrayleigh light-scatteringen_US
dc.subjectrovibrational matrix-elementsen_US
dc.titleDependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet stateen_US
dc.typeCollectionen_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume149en_US
dc.citation.issue23en_US
dc.citation.spage234103en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US
dc.creator.orcidhttps://orcid.org/0000-0003-3471-7133en_US

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