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

Literature Information

Publication Date 2013-03-14
DOI 10.1039/C3CP44236E
Impact Factor 3.676
Authors

Peter Sebald, Rainer Oswald, Peter Botschwina, Kentarou Kawaguchi


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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