Rovibrational states of ClHCl- isotopologues up to high J: a joint theoretical and spectroscopic investigation
2013 | journal article. A publication with affiliation to the University of Göttingen.
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Rovibrational states of ClHCl- isotopologues up to high J: a joint theoretical and spectroscopic investigation
Sebald, P.; Oswald, R. B.; Botschwina, P. & Kawaguchi, K. (2013)
Physical Chemistry Chemical Physics, 15(18) pp. 6737-6748. DOI: https://doi.org/10.1039/c3cp44236e
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Details
- Authors
- Sebald, Peter; Oswald, Rainer B.; Botschwina, Peter; Kawaguchi, Kentarou
- 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- (R-e = 3.1153 angstrom). 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 nu(1) + nu(3) combination band of (ClHCl-)-Cl-35-Cl-35 and (ClHCl-)-Cl-37-Cl-35 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.
- Issue Date
- 2013
- Status
- published
- Publisher
- Royal Soc Chemistry
- Journal
- Physical Chemistry Chemical Physics
- ISSN
- 1463-9076