Theoretical and Computational Chemistry

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Abstract

The ground state molecular frame permanent dipole moment of alkaline earth metal monofluorides and the group-IIB monohydrides have been calculated using two analytic methods: Z-vector method and the linear expectation value method. Results obtained from this methods have been compared with the experimental values and different contributing terms to the total permanent dipole moment have been discussed thoroughly.

Content

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