Power series expansions of quantum-mechanical potential surfaces |
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Authors: | Salim Diab Gary Simons |
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Institution: | Department of Chemistry , Wichita State University , Wichita , Kansas , 67208 , U.S.A. |
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Abstract: | Power series expansions of quantum-mechanical potential surfaces for H2O and LiH2 are generated using conventional valence displacement coordinates and alternative distance (r-r e)/r] and angle (sin (θ/2) — sin (θe/2))/sin (θe/2)] variables. Power series in the new variables are demonstrated to be superior in terms of the quality of the fit to the energygeometry data, predicted equilibrium geometry and energy, and stability of expansion coefficients. |
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