Theoretical Determination of Vibrational Transition Probabilities in Diatomic Molecules

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Abstract
Vibrational transition probabilities in diatomic molecules are given by the square of off‐diagonal matrix elements of the molecular dipole‐moment function M (R). Taken separately, neither ab initio molecular calculations nor molecular beam studies of the vibrational dependence of the electric dipole moment provide enough information about M (R) to determine uniquely these off‐diagonal matrix elements. We develop a method to combine the available experimental and theoretical information about M (R) so as to yield a maximum of precision in the transition amplitudes. The method invokes the linear programming algorithm. As a numerical application we present and compare with experiment results for various vibration‐rotation transitions in the LiH and KF molecules.