THE MC-SCF CALCULATION OF DIATOMIC SPECTRA AND TRANSITION PROBABILITIES
Publisher:
Ohio State UniversityAbstract:
The MC-SCF formalism, where in a configuration interaction wave function the Cl coefficients as well as all orbitals are optimized variationally, permits the accurate calculation of correlated electronic wave functions and potential curves. Potential curves of excited states with the same symmetry as lower states can be obtained also. The MC-SCF formalism will be outlined, and results of the $X^{1}\Sigma^{+}$, $A^{1}\Sigma^{+}$, a $^{3}\Sigma^{+}$, $^{1,3}\Pi$ states of LiH will be reported, including potential curves, rotation-vibrational spectra and transition probabilities. Tentatively, results for the spectrum of CH will be discussed also.
Description:
Author Institution: Department of Chemistry, University of Chicago
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