Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866916244287913984 |
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| author | Mukhopadhyay, Tamoghna Chakraborty, Sudipta Chamoli, Somesh Nayak, Malaya K. Dutta, Achintya Kumar |
| author_facet | Mukhopadhyay, Tamoghna Chakraborty, Sudipta Chamoli, Somesh Nayak, Malaya K. Dutta, Achintya Kumar |
| contents | 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 using Davidson's iterative diagonalization scheme. The accuracy of the approach has been investigated by calculating low-lying transitions of Xe atom, HI molecule and spin forbidden 1S0 to 3P1 and spin allowed 1S0 to 1P1 transitions in a few closed shell cations. Additionally, applications aimed at evaluating the L-edge X-ray absorption spectrum (XAS) of Ar atom is studied. The calculated results show good agreement with the earlier theoretical studies and experimental values. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2308_09162 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach Mukhopadhyay, Tamoghna Chakraborty, Sudipta Chamoli, Somesh Nayak, Malaya K. Dutta, Achintya Kumar Chemical Physics 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 using Davidson's iterative diagonalization scheme. The accuracy of the approach has been investigated by calculating low-lying transitions of Xe atom, HI molecule and spin forbidden 1S0 to 3P1 and spin allowed 1S0 to 1P1 transitions in a few closed shell cations. Additionally, applications aimed at evaluating the L-edge X-ray absorption spectrum (XAS) of Ar atom is studied. The calculated results show good agreement with the earlier theoretical studies and experimental values. |
| title | Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2308.09162 |