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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

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dc.contributorEvangelos Miliordos; ezm0048@auburn.eduen_US
dc.creatorMiliordos, Evangelos
dc.creatorHunt, Katharine L. C.
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.relation.ispartofJournal of Chemical Physicsen_US
dc.rights© 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
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.type.genreJournal Article, Academic Journalen_US

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