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Issue 18, 2013

Rovibrational states of ClHCl isotopologues up to high J: a joint theoretical and spectroscopic investigation

Author affiliations

Abstract

Explicitly correlated coupled cluster theory at the CCSD(T*)-F12b level (T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys., 2007, 127, 221106) and two precise spectroscopic parameters (K. Kawaguchi, J. Chem. Phys., 1988, 88, 4186) were used to construct an accurate near-equilibrium analytical potential energy function (PEF) for the highly anharmonic centrosymmetric hydrogen-bonded complex ClHCl (Re = 3.1153 Å). From variational calculations with that PEF, a large number of rovibrational energies of different isotopologues up to high values of the rotational quantum number J was obtained. Theory helped with the assignment of lines observed by IR diode laser spectroscopy in the ν1 + ν3 combination band of 35ClH35Cl and 37ClH35Cl and enabled us to elucidate rather subtle patterns of rovibrational interactions. Furthermore, transition dipole moments were predicted and analysed as well as unusual isotopic effects.

Graphical abstract: Rovibrational states of ClHCl− isotopologues up to high J: a joint theoretical and spectroscopic investigation

Supplementary files

Article information


Submitted
27 Nov 2012
Accepted
14 Mar 2013
First published
14 Mar 2013

Phys. Chem. Chem. Phys., 2013,15, 6737-6748
Article type
Paper

Rovibrational states of ClHCl isotopologues up to high J: a joint theoretical and spectroscopic investigation

P. Sebald, R. Oswald, P. Botschwina and K. Kawaguchi, Phys. Chem. Chem. Phys., 2013, 15, 6737 DOI: 10.1039/C3CP44236E

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