Isotopic dependence of Born-Oppenheimer breakdown effects in diatomic hydrides: The X1Σ+ states of HI DI and HBr DBr

John A. Coxon, Photos G. Hajigeorgiou

Research output: Contribution to journalArticlepeer-review

Abstract

Line positions available from literature data for HI DI and HBr DBr have been employed to determine corrections to the Born-Oppenheimer approximation. For the ground X1Σ+ states of HI and DI, an analytical effective nonadiabatic Hamiltonian with 13 fitted parameters describes experimental observables within the precision of the measurements. The analytical operator for the X1Σ+ states of HBr and DBr is defined by 12 fitted parameters and achieves similar success. Rotational and centrifugal distortion constants are determined a posteriori through perturbation theory; along with the rotationless eigenvalues, they represent the spectroscopic line positions to within the precision of the measurements. Quantum-mechanical molecular constants are also calculated for TI, T79Br, and T81Br. A detailed study of the isotopic variation of Re values in hydrogen halide ground states is made using the existing theory.

Original languageEnglish
Pages (from-to)1-27
Number of pages27
JournalJournal of Molecular Spectroscopy
Volume150
Issue number1
DOIs
Publication statusPublished - 1991

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