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

Journal Article · Tue Feb 15 00:00:00 EST 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.022504· OSTI ID:21537151

Nayak, Malaya K; Chaudhuri, Rajat K ^[1]

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1. Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Trombay Mumbai 400085 (India)

The spin-rotational Hamiltonian parameters A{sub ||} and A{sub perpendicular} 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 A{sub d} resulted from these calculations agree favorably well with experimental findings and with other correlated calculations. The convergence behavior of A and A{sub d} with respect to the number of active orbitals used in the perturbative calculations suggests that our estimated A and A{sub d} values should be accurate.

• OSTI ID: 21537151
• Journal Information: Physical Review. A, Vol. 83, Issue 2; Other Information: DOI: 10.1103/PhysRevA.83.022504; (c) 2011 American Institute of Physics; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
BARIUM FLUORIDES
CONVERGENCE
EXCITATION
HAMILTONIANS
HYPERFINE STRUCTURE
MANY-BODY PROBLEM
MOLECULES
PERTURBATION THEORY
RELATIVISTIC RANGE
SPIN
SPINORS
VECTORS
ALKALINE EARTH METAL COMPOUNDS
ANGULAR MOMENTUM
BARIUM COMPOUNDS
ENERGY RANGE
ENERGY-LEVEL TRANSITIONS
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
MATHEMATICAL OPERATORS
PARTICLE PROPERTIES
QUANTUM OPERATORS
TENSORS