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Calculation of lower electronic states of the GaO and InO molecules by the SCF-Xα scattered wave method
Authors:V M Kovba  I A Topol'
Institution:(1) Moscow University, USSR
Abstract:In the overlapping atomic spheres approximation of the SCF-Xagr SW method in different variants (spin-restricted, spin-unrestricted, and quasirelativistic), we have calculated fragments of the potential curves for the electronic ground state (X 2sum) and the lower excited states (1 2pgr, 2 2sum, 2 2pgr, 3 2sum) of the GaO and InO molecules. We have calculated the spectroscopic constants (Te, ohgre, ohgrexe, Be, agre, Re, Ae) for the molecules in the indicated states, the matrix elements for electronic transitions from the electronic ground state to the excited states, the Franck-Condon factors for the transitions 3 2sum, 2 2pgr, 2 2sum harr 1 2pgr, X 2sum (vprime, vPrime lE10). For the InO molecule, we discuss the effect of relativistic corrections on the calculated molecular constants.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 1, pp. 11–19, January–February, 1986.
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