Abstract
Magnetic hyperfine parameters have been computed for the 1 3 Σ + u and 1 3 Σ + g states of Li2 ,Na2 ,K2 and Rb2. The parameters were computed with MCSCF wavefunctions and the calculations were repeated for a series of internuclear distances. The results are compared with a recent observation of the hyperfine structure in Rb2, and to the atomic hyperfine parameters. The available empirical data are reproduced with high accuracy. For the present systems, the molecular hyperfine parameters are largely determined by the corresponding atomic hyperfine interactions. The computed molecular parameters at the dissociation limit deviate at most 11% from the experimentally determined atomic ones.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
R.A. Frosch, H.M. Foley, Phys. Rev. 88, 1337 (1952)
J. Aldegunde, B.A. Rivington, P.S. Żuchowski, J.M. Hutson, Phys. Rev. A 78, 033434 (2008)
J. Aldegunde, J.M. Hutson, Phys. Rev. A 79, 013401 (2009)
P. Kristiansen, L. Veseth, J. Chem. Phys. 84, 2711 (1986)
P. Kristiansen, L. Veseth, J. Chem. Phys. 84, 6336 (1986)
D.P. Chong, S.R. Langhoff, C.W. Bauschlicher, J. Chem. Phys. 94, 3700 (1991)
I. Carmichael, J. Phys. Chem. 94, 5734 (1990)
R. Prasad, J. Chem. Phys. 120, 10089 (2004)
M. Mladenović, M. Perić, B. Engels, J. Chem. Phys. 122, 144306 (2005)
H.M. Quiney, P. Belanzoni, Chem. Phys. Lett. 353, 253 (2002)
J.A.J. Fitzpatrick, F.R. Manby, C.M. Western, J. Chem. Phys. 122, 084312 (2005)
T. Takekoshi, C. Strauss, F. Lang, J.H. Denschlag, M. Lysebo, L. Veseth, Phys. Rev. A 83, 062504 (2011)
M. Lysebo, L. Veseth, Phys. Rev. A 79, 062704 (2009)
T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic Structure Theory (John Wiley & Sons, Ltd., Chichester, 2000)
E. Arimondo, M. Inguscio, P. Violino, Rev. Mod. Phys. 49, 31 (1977)
M. Larsson, Phys. Scr. 23, 835 (1981)
E. Wigner, E. Witmer, Z. Phys. 51, 859 (1928)
M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993)
M.S. Gordon, M.W. Schmidt, in Advances in electronic structure theory: GAMESS a decade later (Elsevier, Amsterdam, 2005), pp. 1167–1189
W.J. Hehre, R.F. Stewart, J.A. Pople, J. Chem. Phys. 51, 2657 (1969)
B. Minaev, Spectrochim. Acta Part A 62, 790 (2005)
D.D. Konowalow, J.L. Fish, Chem. Phys. 84, 463 (1984)
S. Magnier, P. Millié, O. Dulieu, F. Masnou-Seeuws, J. Chem. Phys. 98, 7113 (1993)
S. Magnier, P. Millié, Phys. Rev. A 54, 204 (1996)
S.J. Park, S.W. Suh, Y.S. Lee, G.H. Jeung, J. Mol. Spectrosc. 207, 129 (2001)
B.O. Roos, in The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations (John Wiley & Sons, Inc., 2007), pp. 399–445
GAMESS User’s Guide, Department of Chemistry, Iowa State University, Ames, IA 50011 (2012)
B.R. Brooks, H.F. Schaefer, J. Chem. Phys. 70, 5092 (1979)
G. Chaban, M.W. Schmidt, M.S. Gordon, Theor. Chem. Acc. 97, 88 (1997)
J. Emsley, The Elements, Oxford Chemistry Guides (Oxford University Press, New York, 1995)
H.E. Radford, Phys. Rev. 136, A1571 (1964)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Lysebo, M., Veseth, L. Molecular hyperfine parameters in the 1 3Σ +u and 1 3Σ +g states of Li2, Na2, K2 and Rb2 . Eur. Phys. J. D 67, 142 (2013). https://doi.org/10.1140/epjd/e2013-40062-1
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjd/e2013-40062-1