Abstract
A quantum-chemical model for non-adiabatic simulation of the energetic and radiative properties of the A2Σ+ − X2Π system of the OH radical is presented. The model parameters (potential energy functions and electronic matrix elements of the spin-orbit and the electron-rotation interactions) are obtained by means of ab initio calculation. The reliability of the performed calculations is confirmed by comparing ab initio estimates with experimental values for the spin-orbit splitting, the Λ-doubling parameters of the X2Π state, and the γ-doubling of the A2Σ+ state. The frequencies and Einstein coefficients for rovibronic transitions between the states A2Σ+ and X2Π are simulated in a wide range of rovibrational excitations. The obtained values are in quantitative agreement with the data available from literature.
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