ROVIBRATIONAL STATES OF ClHCl$^{-}$ ISOTOPOMERS: A JOINT THEORETICAL AND SPECTROSCOPIC INVESTIGATION
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Date
2012
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Explicitly correlated coupled cluster theory at the CCSD(T$^{*}$)-F12b level nderline{\textbf{127}}, 221106 (2007);\\ \hspace*{0.45cm} G.~Knizia, T.~B.~Adler, and H.-J.~Werner, \textit{J.~Chem.~Phys.} nderline{\textbf{130}}, 054104 (2009).} and two precise spectroscopic constants nderline{\textbf{88}}, 4186 (1988).} were used to construct an analytical potential energy function (PEF) for highly anharmonic ClHCl$^{-}$. From variational calculations with that PEF, a large number of rovibrational energies of different isotopomers were obtained. Theory helped with assignments of lines observed by IR diode laser spectroscopy and enabled to elucidate rather complex and unusual patterns of rovibrational interactions. In addition, transition dipole moments were predicted and analyzed.
Description
Author Institution: Institute of Physical Chemistry, University of Gottingen, Tammannstr. 6, D-37077 Gottingen, Germany; Department of Chemistry, Okayama University, Tsushimanaka 3-1-1, Okayama 700-8530, Japan