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We analyze the molecular electric dipole moments (PDMs) and static electricdipole polarizabilities of heteronuclear alkali dimers in their ground statesby employing coupled-cluster theory, both in the non-relativistic andfour-component relativistic frameworks. The roles of electron correlations aswell as relativistic effects are demonstrated by studying them at differentlevels of theory, followed by a comprehensive treatment of error estimates. Wecompare our obtained values with the previous non-relativistic calculations,some of which include lower-order relativistic corrections, as well as with theexperimental values, wherever available. We find that the PDMs are verysensitive to relativistic effects, as compared to polarizabilities; this aspectcan explain the long-standing question on the difference between experimentalvalues and theoretical results for LiNa. We show that consideration ofrelativistic values of PDMs improves significantly the isotropic Van der Waals$C_6$ coefficients of the investigated alkali dimers over the previouslyreported non-relativistic calculations. The dependence of dipolepolarizabilities on molecular volume is also illustrated.

physical review. a/physical review, a

A Comparative Analysis of Non-relativistic and Relativistic Calculations  of Electric Dipole Moments and Polarizabilities of Heteronuclear Alkali  Dimers