ACCURATE ANALYTIC EXPECTATION VALUES FOR AN ANHARMONIC OSCILLATOR USING THE HYPERVIRIAL THEOREM

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1973

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Ohio State University

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Abstract

An analytic recursion relation for the calculation of expectation values of any power of the internuclear displacement from equilibrium in an arbitrary vibration-rotation level of $1_{\Sigma}$-state diatomic molecules is derived via an iterative solution of the hypervirial theorem. Explicit results, more accurate than those previously published, are given for the first six powers of the displacement along with numerical results for $H_{2}$ and HCl to illustrate the accuracy obtained.

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This work was supported by the National Research Council of Canada through Grant No. A-6025.
Author Institution: Department of Physics, Memorial University of Newfoundland St. John's

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