HIGH QUALITY $CH_{2}$ POTENTIAL ENERGY SURFACES

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1987

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Ohio State University

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Multireference C1 potential energy surfaces for the $^{3}B_{1}$ and $^{1}A_{1}$ states of $CH_{2}$ are being computed using a very large basis set and a complete valence space reference set. These surfaces will allow the calculation of accurate minimum-energy geometries, vibrational energy levels, and the zero-point vibrational contributions to the singlet-triplet splitting. They should also facilitate improved accuracy in the determination of the singlet-triplet splitting from the experimental laser magnetic resonance data. $^{1}$

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$^{1}$ A. R. W. McKellar, P. R. Bunker, T. J. Sears, K. M. Evenson, R. J. Saykally and S. R. Langhoff, J. Chem. Phys, 79, 5251 (1983).
Author Institution: Department of Chemistry, The Ohio State University

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http://hdl.handle.net/1811/17282

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989