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Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2+" align="middle"/> have been perfor...

Near-infrared spectroscopy of H<sub>3</sub><sup>+</sup> above the barrier to linearity

J. Chem. Phys. 118, 10890 (2003); doi:10.1063/1.1575737

Issue Date: 22 June 2003

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Jennifer L. Gottfried, Benjamin J. McCall, and Takeshi Oka
Department of Chemistry, Department of Astronomy & Astrophysics, the Enrico Fermi Institute, University of Chicago, Chicago, Illinois 60637
The first H<sub>3</sub><sup>+</sup> transitions above the barrier to linearity have been observed in absorption in the near infrared using a highly sensitive dual-beam, double-modulation technique with bidirectional optical multipassing. A total of 22 rovibrational transitions of H<sub>3</sub><sup>+</sup> have been detected and assigned to the fourth and fifth overtone and combination bands (5nu<sub>2</sub><sup>1</sup>, 5nu<sub>2</sub><sup>5</sup>, 2nu1 + 2nu<sub>2</sub><sup>2</sup>, 3nu1 + nu<sub>2</sub><sup>1</sup>, nu1 + 4nu<sub>2</sub><sup>2</sup>, 2nu1 + 3nu<sub>2</sub><sup>1</sup>, and 6nu<sub>2</sub><sup>2</sup>). These transitions, which are more than 4600 times weaker than the fundamental band, probe energy levels above 10 000 cm–1, the regime in which H<sub>3</sub><sup>+</sup> has enough energy to sample linear configurations. Experimentally determined energy levels above the barrier to linearity provide a critical test of ab initio calculations in this challenging regime. The comparison between experimental energy levels and theoretical energy levels from ab initio calculations in which the adiabatic and relativistic corrections are incorporated reveals the extent of higher-order effects such as nonadiabatic and radiative corrections. We compare our results with several recent theoretical calculations.©2003 American Institute of Physics.
History: Received 19 March 2003; accepted 28 March 2003
Permalink: http://link.aip.org/link/?JCPSA6/118/10890/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Ea
    Infrared molecular spectra
  • 33.20.Vq
    Vibration-rotation analysis (molecular spectra)
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • YEAR: 2003

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ISSN:
0021-9606 (print)   1089-7690 (online)
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