Abstract
Adiabatic potential energy curves of 12 doublet and quartet lowest spinless electronic states of the molecule CsO have been investigated via ab initio CASSCF and MRCI (doublet and quartet excitations with Davidson correction) calculations. The spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te of the ground and the excited electronic states have been calculated by fitting the energy values around the equilibrium position to a polynomial in terms of the internuclear distance. The comparison of these values to those available in the literature shows a good agreement.
Highlights
The alkali metal oxides have been the subject of different theoretical and experimental studies in order to specify their electronic ground state
There is a great concern in studying the spectra of this molecule which is shown in different papers written on its ground state 2Π and the first excited state 2Π
In the present work we study the low-lying doublet and quartet electronic states of the molecule CsO using state averaged complete active space self consistent field (CASSCF) procedure followed by a multireference configuration interaction (MRDSCI with Davidson correction) treatment for the electron correlation
Summary
The alkali metal oxides have been the subject of different theoretical and experimental studies in order to specify their electronic ground state. These studies focused on the transition between the 2 electronic states 2Π and 2Σ+ [1]-[3]. This change in ground state symmetry is due to the hole in oxygen that will lead either to a 2Π (LiO and NaO) or to a 2Σ+ (KO, RbO and CsO). Ten electronic states have been investigated here for the first time
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