GROUND STATE POTENTIAL ENERGY SURFACE AND ROVIBRATIONAL STRUCTURE OF $C_{3}H^{-}$
Loading...
Date
2000
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The detection of molecular anions in the laboratory by spectroscopic methods and the interpretation of these spectra is greatly aided by accurate theoretical calculations for the geometries and relative stabilities of the different isomers. This contribution describes a six dimensional ab initio potential energy surface (PES) for the singlet ground state of $C_{3}H^{-}$ calculated at the CCSD(T)/aug-cc-pVQZ level. In agreement with previous $studies^{a}$, the global potential minimum corresponds to a planar cyclic isomer. A local minimum is also located about $2500 cm^{-1}$ higher in energy, corresponding to a planar trans bent isomer. The PES, represented by a fitted analytical form in the region of the two minima, is used in variational calculations to determine anharmonic rovibrational term values ($J \leq 2$) for both isomers and their deuterated analogues. Rotational, centrifugal distortion and vibration-rotation constants are evaluated. The implications of the theoretical calculations for future investigations of $C_{3} H^{-}$ and $C_{3}D^{-}$ using microwave, infrared and photodetachment spectroscopies are discussed.
Description
$^{a}$ K. Aoki, K. Hashimoto, S. Ikuta and O. Nomura Chem. Phys. Lett. 242, 527 (1995).
Author Institution: Institut f\""ur Physikalische Chemie,, Universit\""at Basel,; Theoretical Chemistry Group,, Universit\'{e} de Marne-La-Vale\'{e}
Author Institution: Institut f\""ur Physikalische Chemie,, Universit\""at Basel,; Theoretical Chemistry Group,, Universit\'{e} de Marne-La-Vale\'{e}