Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach

2021 ◽  
Author(s):  
Soumi Haldar ◽  
Kaushik Talukdar ◽  
Malaya K. Nayak ◽  
Sourav Pal
Keyword(s):  
Dipole Moment ◽  
Comparative Study ◽  
Diatomic Molecules ◽  
Coupled Cluster ◽  
Expectation Value ◽  
Molecular Frame

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

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Kaushik Talukdar ◽  
Malaya K Nayak ◽  
Sourav Pal
Keyword(s):  
Dipole Moment ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Permanent Dipole Moment ◽  
Coupled Cluster ◽  
Alkaline Earth Metal ◽  
Vector Method ◽  
Expectation Value ◽  
Experimental Values ◽  
Molecular Frame

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.<br>

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

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Kaushik Talukdar ◽  
Malaya K Nayak ◽  
Sourav Pal
Keyword(s):  
Dipole Moment ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Permanent Dipole Moment ◽  
Coupled Cluster ◽  
Alkaline Earth Metal ◽  
Vector Method ◽  
Expectation Value ◽  
Experimental Values ◽  
Molecular Frame

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.<br>

Precise determination of the orientation of the transition dipole moment in a Bodipy derivative by analysis of the magnetophotoselection effect

2018 ◽  
Vol 20 (31) ◽  
pp. 20497-20503 ◽  
Author(s):  
Antonio Toffoletti ◽  
Zhijia Wang ◽  
Jianzhang Zhao ◽  
Matteo Tommasini ◽  
Antonio Barbon
Keyword(s):  
Dipole Moment ◽  
Electronic Transition ◽  
Transition Dipole Moment ◽  
Precise Determination ◽  
Transition Dipole ◽  
Molecular Frame

Precise determination, in isotropic samples, of the electronic transition dipole moment orientation in the molecular frame by exploiting magnetophotoselection effects.

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