THEORETICAL DETERMINATION OF $H_{2}$ GROUND STATE SPECTROSCOPIC CONSTANTS

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1972

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Ohio State University

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The H2 ground state potential has been recalculated in double precision by Kolos and Wolniewicz1 using a 100-term electronic wave-function. Dunham coefficients ai for this potential are here determined. From these ai Born-Oppenheimer spectroscopic constants Yj are found. Adiabatically corrected Yj are also calculated. Difficulties resulting from reliance on the virial theorem are described. From Kolos-Wolniewicz vibration-rotation eigenenergies theoretical values of Bv, Dv, and Hv are determined. The theoretical Yj,Bv,Dv, and Hv are compared with experimental values.

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1 W Kolos and L. Wolniewicz, J. Chem. Phys. 49, 404 (1968).""


Author Institution: Department of Physics, and Astronomy, The University of New Mexico

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