WAVEFUNCTIONS AND SELECTED PROPERTIES OF C10 AND C100
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Date
1975
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Ohio State University
Abstract
Calculations of the electronic structure and selected one electron properties of C10 and C100 are described. The calculations were carried out as part of a theoretical effort underway at Ames Research Center to accurately assess possible effects on the stratospheric ozone layer caused by the presence of chlorine bearing compounds from the apace shuttle exhaust and/or from spray-can aerosols, The calculations for C10 were made at several internuclear distances and for several low lying electronic states using the MCSCF + CI computer program developed at Ames Research Center. The molecular orbital were obtained from an MCSCF calculation involving about 50 configurations, and the configuration mixing coefficients were obtained in a large scale calculation involving about 1000 configurations. The configurations used in the CI calculations were selected from all possible 1 and 2 electron excitations from the MCSCF wavefunction on the basis of their relative energy through the first order perturbation technique developed by I. Shavitt. The triatomic calculations for the low lying $^{2}A^{\prime}$ and $^{2}A^{\prime}$ states of C100 were performed using a restricted Hartree-Fock method with a small CI. The existence of a low lying $^{2}A^{\prime}$ state had been predicted by Walsh’s rules but has not been observed experimentally. The geometries of the $1^{2}A^{\prime}$ and $1^{2}A^{\prime}$ states have been optimized and some one electron properties have been estimated.
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Author Institution: Ames Research Center NASA