Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
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 require...
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Zusammenfassung: | 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. |
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DOI: | 10.48550/arxiv.2308.09162 |