Theoretical study on the ground electronic state of FO+ and FO−

• The MRCI + Q computations and basis set extrapolation methods are employed.
• Equilibrium structures are predicted and potential energy curves are investigated.
• Vibrational energy levels and spectroscopic constants are obtained.
• Capable of supporting further experimental and theoretical researches.

The equilibrium structures of the ground electronic states for molecular ions FO+ and FO– have been calculated by using the multi-reference configuration interaction method in combination with the augmented correlation-consistent basis sets up through sextuple zeta quality. The equilibrium parameters, potential energy curves and spectroscopic constants are derived for both species. The extrapolation schemes are adopted to estimate the complete basis set limit. The corrections of core–valence correlation and relativistic effect are included to improve the accuracy of the calculations. The vibrational energy levels as well as rotational and centrifugal distortion constants of the ground electronic states for both systems are obtained by solving the radial Schrödinger equation of nuclear motion. The computations on neutral FO radical are also carried out to investigate the ionization potentials and the electron affinities.

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