A coupled treatment of 1Σ+ and 3Π states of AgH molecule

摘要: Abstract Ab initio configuration interaction (CI) calculations have been carried out for the potential curves of lowest five 1 Σ + and three 3 Π electronic states AgH molecule. Nonadiabatic couplings among spin–orbit matrix elements between evaluated. The resulting adiabatic are transformed to a diabatic representation by employing unitary transform which eliminates all d/d R coupling terms. Energy positions predissociation rates vibrational levels associated with above determined complex scaling approach based on both their counterparts nonadiabatic couplings. It was found that differences these two sets results spacings marginal. calculated spectroscopic constants X , A in good agreement measured results, state also reasonably experiment. reasons behind relatively large discrepancies predicted T e values c B discussed. Predissociation linewidths states. decay is caused effects, whereas induced interaction.