A COMPREHENSIVE ANALYTIC TREATMENT OF THE VIBRATION-ROTATIONAL ENERGIES AND SPECTRA OF DIATOMIC MOLECULES; REDUCTION OF SPECTRAL DATA TO THE FUNDAMENTAL RADIAL FUNCTIONS. I. FORMULATION
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Date
1992
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Ohio State University
Abstract
A consistent derivation of the effective Hamiltonian governing the vibration-rotational motions of the nuclei within a diatomic molecule, neutral or ionic, has been achieved as the basis of a comprehensive analytic treatment of the vibration-rotational energies, or frequencies and wave numbers of spectral transitions, taking into account all the mechanical, adiabatic and non adiabatic effects applicable at the current best level of resolution of spectra in pure rotational or vibration-rotational transitions. On this basis the specific effects in radial functions that one can determine independently from spectra recordedfor samples in the absence of external applied electric and magnetic fields (except the weak radiation field) have been identified quantitatively for the first time. A new algorithm to determine, directly from the transition frequencies and wave numbers, the radial functions associated with these effects has been developed, including a full statistical analysis of the results. Tests with simulated spectra demonstrate the applicability of the algorithm to the determination of the fundamental properties of real molecules.
Description
Support for this research is provided by the National Science Council of the Republic of China.
Author Institution: Academia Sinica, Institute of Atomic and Molecular Sciences
Author Institution: Academia Sinica, Institute of Atomic and Molecular Sciences