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Convergence and quantum number assignment studies of rovibrational eigenstates in a model of predissociating NeICl van der Waals complex
Author(s) -
Elander Nils,
Levin Sergey B.,
Yarevsky Evgeny
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21829
Subject(s) - rotational–vibrational spectroscopy , helicity , physics , van der waals force , quantum mechanics , angular momentum , quantum number , quantum , total angular momentum quantum number , resonance (particle physics) , degenerate energy levels , quantum electrodynamics , classical mechanics , spectral line , molecule
This report details extensions and further analysis of the results presented in an earlier study (Elander et al., Phys Rev A 2001, 64, 012505). Rovibrational resonances in a model of the triatomic van der Waals complex NeICl were studied with a full quantum mechanical, smooth exterior dilation technique realized in a three‐dimensional finite element code. Both exact and approximate results, where Coriolis effects are neglected, are presented, and their structures are discussed. Although the helicity is a good quantum number in a one‐equation approximation, it is here demonstrated that this is not in the case when including Coriolis coupling, that is, couplings to other helicity components. The behavior of the resonance widths and the positions together with the structure of the resonance wave functions and their dependence on the total angular momentum and its projection have been studied. The dependence of the width of a given resonance on the total angular momentum was found to be weak while the dependence on the helicity is stronger. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009