MCSCF + CI WAVEFUNCTIONS AND PROPERTIES OF THE TWO LOWEST $^{1}\Sigma^{+}$ STATES OF SiO
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Date
1976
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Ohio State University
Abstract
Calculations of the electronic structure and properties of the two lowest $^{1}\Sigma^{+}$ states of SiO are described. The results were obtained from a MCSCF + CI calculation which involved about 1000 configurations in the CI, drawn from two groups: (I) all configuration arising from the molecular orbital occupancies considered in a preceding $\sim 50$ configuration MCSCF calculation, and (2) additional ones selected from the large set arising from one and two electron excitations from the MCSCF configurations. The ground state properties to be described include the dipole. moment and the dissociation energy. These data will be compared to available experimental results and to those from the calculations of Heil and Schaefer. On the basis of similar calculations performed on CN and C10, the dissociation energy should be reliable to within 0.1 eV. Consequently, this new result will serve to reduce the present uncertainty limits for the SiO dissociation energy.
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Author Institution: Ames Research Center, NASA