Abstract
In this paper we report EOM-CC (equation-of-motion coupled-cluster) calculations on the X ̃ 2Π and B ̃ 2Π states of NCO and NCS radicals. Equilibrium bond length, rotational constant, harmonic vibrational frequencies, Renner—Teller parameter and spin—orbit splitting values are presented and compared to the available experimental data. The results show clearly that the calculated molecular parameters are accurate enough to be used in assigning experimental spectra.
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