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Title: Determination of molecular hyperfine-structure constant using the second-order relativistic many-body perturbation theory
Authors: Nayak, M. K
Chaudhuri, R. K
Keywords: Relativistic corrections;Hyperfine structure;Relativistic configuration interaction and many-body perturbation calculations
Issue Date: Feb-2011
Publisher: American Physical Society
Citation: Physical Review A, vol. 83, No. 2, 022504
Abstract: The spin-rotational Hamiltonian parameters A∥ and A⊥ for the BaF molecule are calculated using four-component relativistic spinors at the second-order many-body perturbation theory (MBPT) level via the Z-vector technique. The second-order MBPT is applied to assess the accuracy of the computed hyperfine-structure constants before studying the problem with the state-of-the-artcoupled cluster with single and double excitations (CCSD) method which is highly accurate but computationally more expensive than MBPT. The hyperfine-structure constants A and Ad resulted from these calculations agree favorably well with experimental findings and with other correlated calculations. The convergence behavior of A and Ad with respect to the number of active orbitals used in the perturbative calculations suggests that our estimated A and Ad values should be accurate.
Description: Open Access
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Appears in Collections:IIAP Publications

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