Determination of molecular hyperfine-structure constant using the second-order relativistic many-body perturbation theory

Malaya K. Nayak and Rajat K. Chaudhuri
Phys. Rev. A 83, 022504 – Published 14 February 2011

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-art coupled 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.

  • Received 1 October 2010

DOI:https://doi.org/10.1103/PhysRevA.83.022504

©2011 American Physical Society

Authors & Affiliations

Malaya K. Nayak

  • Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Trombay Mumbai 400085, India

Rajat K. Chaudhuri

  • Indian Institute of Astrophysics, Bangalore 560034, India

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Issue

Vol. 83, Iss. 2 — February 2011

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