Collect. Czech. Chem. Commun. 1998, 63, 1309-1320

Expectation Values of Quasibound States: Nuclear Quadrupole Coupling Constants of BH in the X1 Σ+ and B1 Σ+ States

Michal Juřeka, Vladimír Špirkoa and Wolfgang P. Kraemerb

a J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 182 23 Prague 8, Czech Republic
b Max-Planck-Institute of Astrophysics, Postfach 1523, D-85740 Garching, Germany


The 10B and 11B nuclear quadrupole coupling constants of the bound and quasibound rotation-vibrational levels of BH in the ground X~1Σ+ and double-minimum excited B~1Σ+ electronic states are evaluated using ab initio calculated potentials and electric field gradients. The predicted expectation values of the resonance states are found to be smooth continuations of those of the bound states, but their dependence on the rotational and vibrational quantum numbers differs from the standard Dunham-type polynomial dependences obtained for bound state constants.

Keywords: Expectation values; 10B and 11B Nuclear quadrupole coupling constants; Resonance states; Boron; Ab initio calculations.