Abstract
The stationary points along the dissociation path are investigated by means of high-level ab initio methods and the reliability of different methods is discussed. The multi-reference AQCC method using the ANO-type basis set is shown to give geometrical parameters and relative energies in very good agreement with experiment. At this level of theory, the C ̃ 1 B 2( 1 A′) state has an asymmetrical equilibrium geometry and double-minimum potential with a barrier of 170 cm −1, in good agreement with experimental data.
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