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Title: Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

We report infrared spectra of nitromethane anion, CH{sub 3}NO{sub 2}{sup −}, in the region 700–2150 cm{sup −1}, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.
Authors:
;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. JILA, University of Colorado at Boulder, 440 UCB, Boulder, Colorado 80309-0440 (United States)
  2. (United States)
  3. Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215 (United States)
  4. Institute for Computational Engineering and Science, University of Texas at Austin, 201 E. 24th St., Austin, Texas 78712 (United States)
  5. Department of Chemistry and Biochemistry, University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712-0165 (United States)
Publication Date:
OSTI Identifier:
22415986
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AFFINITY; ANIONS; ATOMS; DISSOCIATION; ELECTRON DETACHMENT; ELECTRON SPECTROSCOPY; ELECTRONIC STRUCTURE; INFRARED SPECTRA; NITROMETHANE; PERTURBATION THEORY; PHOTONS; PREDISSOCIATION; VIBRATIONAL STATES