Structure of low-lying electronic states of NdO: quantum chemical calculations.
Low-lying states of the NdO molecule have been predicted from quantum mechanical complete active-space self-consistent field/multireference configuration interaction/spin-orbit calculations. 54 states labeled through the quantum number Omega(+/-) have been determined in the excitation energy range of approximately 1 eV. For each state molecular constants T(e), T(v), omega(e), deltaG(v), R(e), B(e), and B(v) have been calculated. All these states display nearly identical principal structural characteristics: equilibrium internuclear distance and vibrational frequency. Calculated values of T(v), deltaG(v), and B(v) agree satisfactorily with experimental values available for nine electronic states among the 54 considered. The feasibility of a statistical representation of the low-lying states of NdO is considered.
Allouche
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AR
Laboratoire de Spectrométrie Ionique et Moléculaire, Centre National de la Recherche Scientifique et Université Lyon 1, Domaine Scientifique de La Doua, F69622 Villeurbanne Cédex, France.
Aubert-Frécon
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M
Umanskiy
S Ya
SY