ROTATIONAL AND ROVIBRATIONAL CONSTANTS FOR TRIATOMIC MOLECULES FROM FOURTH-ORDER PERTURBATION THEORY
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Date
2013
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Publisher
Ohio State University
Abstract
Rotational and rovibrational constants including the quadratic vibration-rotation interaction constants (the "$\gamma$"s), vibrationally-dependent quartic centrifugal distortion constants, and equilibrium hexic centrifugal distortion constants for general non-linear triatomic molecules as derived from fourth-order Rayleigh-Schrodinger perturbation theory (VPT4) are presented. The derived constants include all terms from the Watson Hamiltonian except for the pseudopotential. The resulting expressions are applied to a model molecular system, and issues such as vibrational resonance are discussed.
Description
Author Institution: Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin; Texas 78712