dc.contributor.author |
Nayak, M. K |
|
dc.contributor.author |
Chaudhuri, R. K |
|
dc.date.accessioned |
2011-03-01T10:12:43Z |
|
dc.date.available |
2011-03-01T10:12:43Z |
|
dc.date.issued |
2011-02 |
|
dc.identifier.citation |
Physical Review A, vol. 83, No. 2, 022504 |
en |
dc.identifier.uri |
http://hdl.handle.net/2248/5394 |
|
dc.description |
Open Access |
|
dc.description.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. |
en |
dc.language.iso |
en |
en |
dc.publisher |
American Physical Society |
en |
dc.relation.uri |
http://link.aps.org/doi/10.1103/PhysRevA.83.022504 |
en |
dc.rights |
© American Physical Society |
en |
dc.subject |
Relativistic corrections |
|
dc.subject |
Hyperfine structure |
|
dc.subject |
Relativistic configuration interaction and many-body perturbation calculations |
|
dc.title |
Determination of molecular hyperfine-structure constant using the second-order relativistic many-body perturbation theory |
en |
dc.type |
Article |
en |