Centrifugal distortion constants for diatomic molecules: an improved computational method
作者： J M Hutson
DOI: 10.1088/0022-3700/14/5/018
关键词: Eigenfunction 、 Physics 、 Differential equation 、 Excited state 、 Hamiltonian (quantum mechanics) 、 Diatomic molecule 、 Classical mechanics 、 Exact solutions in general relativity 、 Quantum mechanics 、 Numerical integration 、 Poincaré–Lindstedt method
摘要: The perturbation theory approach to calculating centrifugal distortion constants is reformulated eliminate summations over excited vibrational states. In the usual formulation of Rayleigh-Schrodinger theory, these appear when solution an inhomogeneous differential equation expressed as a sum eigenfunctions unperturbed Hamiltonian. present method, this solved numerically, eliminating and giving exact using much less computer time than in original method. are then calculated by straightforward numerical integration. effects continuum levels included exactly, so that results remain valid for near dissociation. Numerical tests performed realistic potential curves, method shown give accurate results.
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