Abstract:
A quantum-chemical model for non-adiabatic simulation of the energetic and radiative properties of the $A^2\Sigma^+$-X$^2\Pi$ system of the OH radical is presented. The electronic structure 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 $\Lambda$-doubling parameters of the X$^2\Pi$ state, and the $\gamma$-doubling of the $A^2\Sigma^+$ state. The frequencies and Einstein coefficients for rovibronic transitions between the $A^2\Sigma^+$ and X$^2\Pi$ states are simulated in a wide range of rovibrational excitations. The obtained values are in quantitative agreement with the data available from literature.
Keywords:OH radical, ab initio calculation, non-adiabatic interaction, fine structure, radiative transition probability.
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