dc.creator England, W. en_US dc.date.accessioned 2006-06-15T14:12:22Z dc.date.available 2006-06-15T14:12:22Z dc.date.issued 1979 en_US dc.identifier 1979-RB-03 en_US dc.identifier.uri http://hdl.handle.net/1811/10864 dc.description Author Institution: en_US dc.description.abstract MCSCF-CI and NO-CI potential curves have been computed for the lowest-lying $X^{1}\Sigma +, A^{1}\Sigma^{+}, a^{3}\Pi, A^{\prime} 1\Pi$ and $^{3}\Sigma^{+}$ states of CaO. At this writing, second-order type NO-CI calculations have been carried out for $X^{1}\Sigma +$. The second-order curves differ from the first-order curves reported last year at this meeting. The major difference is that the second order curves do not exhibit the slight bump near $R_{e}$ which appears in the first-order curves. Analysis indicates that the extensive interaction between $X^{1}\Sigma +$ and $A^{1}\Sigma^{+}$ near $R_{e}$ is responsible for the difference between the first-order and second-order results. This interaction is manifest in the rapidly changing character of the electronic wavefunction, and, roughly speaking is associated with the change of configuration $Ca_{2} + O^{2-} \rightarrow Ca^{1+} O^{1-}$. Extensively correlated wavefunctions are required to characterize this configuration change. en_US dc.format.extent 86765 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title POTENTIAL ENERGY CURVES FOR LOW-LYING ELECTRONIC STATES OF CaO en_US dc.type article en_US
﻿