A THEORETICAL STUDY OF CaO
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Date
1980
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Ohio State University
Abstract
Correlated potential energy and dipole moment curves are reported for the $X^{1}\Sigma^{+}, a\ ^{3}\pi, A^{1}\Sigma^{+}$, and $^{3}\Sigma^{+}$ states of CaO over the range 3 a.u. $\leq R \leq 6$ a.u. Vertical and adiabatic energy levels, spectroscopic constants, curve crossings, and dipole moments are determined using the calculated curves and Field’s $analysis.^{1}$ The calculations are the first calculations which correctly predict that $X^{1}\Sigma^{+}$ is the ground state, and the calculated results for $^{3}\Sigma^{+}$ are the first accurate values available. Analysis of the calculated results provides a simple interpretation of valence electron correlation in CaO. Core electron behavior is apparently more complicated. It appears that either explicit core correlation and/or relativistic correlations are necessary in Ca and K containing ionic compounds.
Description
$^{1}$R. W. Field, J. Chem. Phys 60, 2400 (1974).
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