Ab initio calculation of deuteron quadrupole coupling constants for low-lying rovibrational levels of HD in its X 1Σg+ and B 1Σu+ states

Abstract

Deuteron quadrupole coupling constants of rovibrational levels of HD in its X 1Σg+ B 1Σu+ states have been calculated from molecular wavefunctions which explicitly describe vibrational motion. The quadrupole coupling constants obtained exhibit significant vibrational and rotational dependence. A marked difference between the X 1Σg+ and B 1Σu+ is predicted. Some aspects for the future theoretical interpretation of the hyperfine structure of laser-induced fluorescence and infrared saturated absorption spectra of diatomic molecules are outlined.