APPROXIMATE SUM-RULE FOR DIATOMIC VIBRONIC STATES AS A TOOL FOR THE EVALUATION OF MOLECULAR-PROPERTIESстатья
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Аннотация:The approximate sum rule [v(1)\textbackslashf Delta U(n)g\textbackslashv(1)] approximate to Sigma v(2) [v(1)\textbackslashf\textbackslashv(2)] [v(2)\textbackslashg\textbackslashv(1)] (Ev(1)-Ev(2))(n), where f,g are operators which couple the vibrational levels v(1) v(2) of two interacting electronic states and Delta U=U-1-U-2 is the difference of the corresponding internuclear potentials, is numerically tested for radiative lifetimes, electronic polarizabilities, fine-structure constants and Lande factors for the vibronic states of the NaK molecule. The approximation is demonstrated to have high accuracy and efficiency for nondiagonal systems, especially for those with significant continuum contributions. Simple ways of estimating the sum rule accuracy are given.