NASA NTRS · 19780053652
Electronic structure of CaO. I
Abstract
Electronic wavefunctions for 15 states of CaO arising (nominally) from six electron occupancies are calculated at the single configuration (sc) SCF level and analyzed qualitatively in terms of Mulliken populations and an approximate overlap criterion. The accuracy of the sc approximation is assessed and shown to be highly inadequate in several cases. Approximate Te's are extracted from these results when warranted by the quality of the sc wavefunctions. An improved two configuration wavefunction for the lowest 1 Sigma + state is also determined and discussed in detail.
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Bauschlicher, C. W., Jr., Yarkony, D. R.. 1978-05-01. Electronic structure of CaO. I. https://ntrs.nasa.gov/citations/19780053652
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