Ab initio calculation of nuclear quadruple coupling constants of rovibrational levels of 11B 2H, 10B 1H 10B 1H in the double-minimum B 1Σ + electronic state

Abstract

The 11B, 10B, and 2H quadrupole coupling constants of rovibrational levels of 11B 2H, 10B 2H, and 10B 1H in their B 1Σ + state were calculated from molecular wavefunctions which explicitly describe nuclear displacement. The electric field gradient as a function of the internuclear distance was computed by use of the multi-reference configuration interaction approach, the radial rovibrational wavefunctions were obtained by the Fourier grid Hamiltonian method. The double—minimum character of the potential is seen to markedly influence the rovibrational dependences of the boron and deuteron coupling constants. The quadrupole hyperfine structrure of all vibrational levels of 11B 2H and 10B 2H isotopomer is essentially determined by the relatively strong boron coupling which is perturbed by the deuteron coupling.