Abstract
Potential energy curves and spectroscopic constants for 30 electronic states of Mo 2 + together with the ground states of Mo 2 − anion and Mo 2 have been computed using the complete active space multiconfiguration self-consistent field (CASMCSCF) followed by the multireference singles + doubles configuration interaction (MRSDCI) calculations that included up to 44.4 million configurations. We have reported computed equilibrium distances ( r e), vibrational frequencies ( ω e) and energy separations ( T e). We have predicted several spectroscopic systems for Mo 2 +, which are yet to be observed and the electron affinity of Mo 2.
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