Abstract
The possibility of using the approximate MRSD-CI potential in ab initio calculations of deuteron quadrupole coupling constants of rovibrational levels of HD and D 2 in their XΣ g + and BΣ g + states is explored. It is shown that the ensuing approximate treatment of vibrational displacement of the molecules does not prevent the method from describing correctly the main features of the deuteron quadrupole coupling in the low-lying rovibrational levels of these systems. Some aspects for the future use of approximate potentials in the calculation of quadrupole coupling constants are outlined.
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