ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework A Comparative Study of Expectation Value vs. Energy Derivative Approach.pdf (598.5 kB)

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

preprint
submitted on 02.12.2020, 15:18 and posted on 03.12.2020, 08:38 by Soumi Haldar, Kaushik Talukdar, Malaya K Nayak, Sourav Pal
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.

History

Email Address of Submitting Author

soumihaldar@gmail.com

Institution

IIT Bombay

Country

India

ORCID For Submitting Author

0000-0002-5212-0106

Declaration of Conflict of Interest

No conflict of interest

Exports