A theoretical determination of the radiative lifetimes of the A 2Σ+ and B 2Δ states of CF

摘要: Abstract The potential curves for the X 2 Π, A Σ + and B Δ states of CF molecule have been determined using large Gaussian basis sets accounting electron correlation with CASSCF/multireference CI method. transition moment function between Π state is found to undergo a dramatic change at 2.6 0 where an avoided crossing higher lying causes significant in character wave function. Both are calculated be metastable species dissociating C( 3 P) F( P). For both radiative lifetime unimolecular decay tunneling through barrier computed.