We have developed an efficient scheme for the calculation of transition properties within the four-component relativistic equation-of-motion coupled cluster (EOM-CC) method using the expectation value approach. The calculation of transition properties within the relativistic EOM-CC framework requires the solution of both right and left eigenvectors. The accuracy of the approach has been investigated by calculating low-lying transitions of a Xe atom, a HI molecule, and spin forbidden 1S0 → 3P1 and spin allowed 1S0 → 1P1 transitions in a few closed shell cations. In addition to the valence spectra, the relativistic EOM-CCSD expectation value approach is particularly suitable for simulating the L-edge x-ray absorption spectrum (XAS). The calculated results show good agreement with the earlier reported theoretical studies and experimental values.
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7 February 2025
Research Article|
February 05 2025
Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
Special Collection:
2024 JCP Emerging Investigators Special Collection
Tamoghna Mukhopadhyay
;
Tamoghna Mukhopadhyay
(Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
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Sudipta Chakraborty
;
Sudipta Chakraborty
(Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
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Somesh Chamoli
;
Somesh Chamoli
(Formal analysis, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
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Malaya K. Nayak
;
Malaya K. Nayak
a)
(Conceptualization, Formal analysis, Methodology, Software, Validation, Writing – review & editing)
2
Theoretical Chemistry Section, Bhabha Atomic Research Centre
, Trombay, Mumbai 400085, India
3
Homi Bhabha National Institute, BARC Training School Complex
, Anushakti Nagar, Mumbai 400094, India
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Achintya Kumar Dutta
Achintya Kumar Dutta
b)
(Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Writing – review & editing)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
b)Author to whom correspondence should be addressed: [email protected]
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Tamoghna Mukhopadhyay
1
Sudipta Chakraborty
1
Somesh Chamoli
1
Malaya K. Nayak
2,3,a)
Achintya Kumar Dutta
1,b)
1
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
2
Theoretical Chemistry Section, Bhabha Atomic Research Centre
, Trombay, Mumbai 400085, India
3
Homi Bhabha National Institute, BARC Training School Complex
, Anushakti Nagar, Mumbai 400094, India
b)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 162, 054115 (2025)
Article history
Received:
July 20 2024
Accepted:
January 02 2025
Citation
Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta; Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach. J. Chem. Phys. 7 February 2025; 162 (5): 054115. https://doi.org/10.1063/5.0229955
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