Abstract:Applying the most reliable ab initio techniques, we studied the neutral, positively and negatively singly charged monoxides of four of the first row transition metals, ΜΟ0,± (Μ = Sc, Ti, Cr, Mn). In particular, we employed the multireference configuration interaction and single reference coupled cluster methodologies in conjunction with basis sets of quadruple?ζ quality. Correlating all valence electrons of both atoms, we constructed full potential energy curves of a total of 152 electronic states, providing s… Show more
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