Isotopic dependence of Born-Oppenheimer breakdown effects in diatomic hydrides: The B1Σ+ and X1Σ+ states of HCl and DCl

John A. Coxon, Photos G. Hajigeorgiou

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37 Citations (Scopus)

Abstract

A numerical procedure for obtaining isotopically self-consistent radial Hamiltonian operators from spectroscopic line positions is applied to the X1Σ+ and B1Σ+ electronic states of H35Cl, H37Cl, D35Cl, and D37Cl. A simultaneous four-isotopomer, two-state least-squares fit of 8497 line positions yields Born-Oppenheimer potentials for both states and radial functions which describe adiabatic and nonadiabatic effects. Rotationally dependent energy shifts in the ground states of the four isotopomers are described by a single mass-reduced purely nonadiabatic radial function, qX(R). The assignments for the B-X system of D35Cl are extended and the first set of rotational assignments for D37Cl is presented. Synthetic calculations of the microwave line positions for TCl reproduce satisfactorily the experimental spectra.

Original languageEnglish
Pages (from-to)84-106
Number of pages23
JournalJournal of Molecular Spectroscopy
Volume139
Issue number1
DOIs
Publication statusPublished - 1990

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