A comparative analysis of non-relativistic and relativistic calculations of electric: dipole moments and polarizabilities of heteronuclear Alkali dimers

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dc.contributor.author Mitra, R.
dc.contributor.author Prasannaa, V. S.
dc.contributor.author Sahoo , B. K.,
dc.date.accessioned 2019-11-01T12:49:18Z
dc.date.available 2019-11-01T12:49:18Z
dc.date.issued 2019-10
dc.identifier.citation Mitra, R.; Prasannaa, V. S. and Sahoo , B. K., "A comparative analysis of non-relativistic and relativistic calculations of electric: dipole moments and polarizabilities of heteronuclear Alkali dimers", arXiv, Cornell University Library, DOI: arXiv:1910.07934, Oct. 2019. en_US
dc.identifier.uri http://arxiv.org/abs/1910.07934
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/4913
dc.description.abstract We analyze the molecular electric dipole moments (PDMs) and static electric dipole polarizabilities of heteronuclear alkali dimers in their ground states by employing coupled-cluster theory, both in the non-relativistic and four-component relativistic frameworks. The roles of electron correlations as well as relativistic effects are demonstrated by studying them at different levels of theory, followed by a comprehensive treatment of error estimates. We compare our obtained values with the previous non-relativistic calculations, some of which include lower-order relativistic corrections, as well as with the experimental values, wherever available. We find that the PDMs are very sensitive to relativistic effects, as compared to polarizabilities; this aspect can explain the long-standing question on the difference between experimental values and theoretical results for LiNa. We show that consideration of relativistic values of PDMs improves significantly the isotropic Van der Waals C6 coefficients of the investigated alkali dimers over the previously reported non-relativistic calculations. The dependence of dipole polarizabilities on molecular volume is also illustrate
dc.description.statementofresponsibility by R. Mitra, V. S. Prasannaa and B. K. Sahoo
dc.language.iso en_US en_US
dc.publisher Cornell University Library en_US
dc.title A comparative analysis of non-relativistic and relativistic calculations of electric: dipole moments and polarizabilities of heteronuclear Alkali dimers en_US
dc.type Preprint en_US


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