TITLE

Global dipole moment function for the X 1Σ+ ground state of CO

AUTHOR(S)
Langhoff, Stephen R.; Bauschlicher, Charles W.
PUB. DATE
April 1995
SOURCE
Journal of Chemical Physics;4/1/1995, Vol. 102 Issue 13, p5220
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We have studied the dipole moment function (DMF) for the X 1Σ+ state of CO as a function of the completeness of the one- and n-particle treatments. Our best DMF is obtained using an augmented correlation-consistent quadruple-zeta basis set with external correlation included using the averaged-coupled-pair functional approach from a complete-active-space self-consistent-field zeroth-order reference. The DMF evaluated using the finite-field approach is in far better agreement with the experimentally deduced DMF than all previous theoretical determinations, but systematic differences still remain in the DMF at larger internuclear distances that give rise to significant discrepancies between the theoretical and experimental Einstein coefficients for transitions involving vibrational quantum numbers above about v=15.
ACCESSION #
7614642

 

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