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arXiv · 1510.01979

Permanent Electric Dipole Moments of Alkaline Earth Monofluorides: Interplay of Relativistic and Correlation Effects

V. S. Prasannaa·Sreerekha S·M. Abe·V. M. Bannur·B. P. Das
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Abstract

The interplay of the relativistic and correlation effects in the permanent electric dipole moments (PDMs) of the X2Σ+ (ν = 0) electronic ground states of the alkaline earth monoflourides (BeF, MgF, CaF, SrF and BaF) has been studied using a relativistic coupled cluster method (RCCM). The calculations were carried out using double, triple and quadruple zeta basis sets, and with no core orbitals frozen. The results are compared with those of other calculations available in the literature and with experiments. The correlation trends in the PDMs of these molecules are discussed in detail.

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V. S. Prasannaa, Sreerekha S, M. Abe, V. M. Bannur, B. P. Das. 2015-10-07. Permanent Electric Dipole Moments of Alkaline Earth Monofluorides: Interplay of Relativistic and Correlation Effects. https://doi.org/10.1103/physreva.93.042504

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