Abstract
Abstract First-order perturbation theory is used to calculate mixed harmonic-quartic ground state potential functions for the out-of-plane deformations of the CH2X (X = Cl, Br, I) radicals. The calculated functions are then contrasted to the harmonic potential functions and used to confirm the observed isotopic shifts for isotopic molecules. For CH3 and CH2X radicals the quartic constants are large and important contributors to the potential energy.
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Schedule a callMore From: Spectrochimica Acta Part A: Molecular Spectroscopy
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