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Title: Full-dimensional characterization of photoelectron spectra of HOCO{sup −} and DOCO{sup −} and tunneling facilitated decay of HOCO prepared by anion photodetachment

The photodetachment of both the HOCO{sup −} and DOCO{sup −} anions is investigated using full-dimensional quantum wave packets on new ab initio based global potential energy surfaces for both the neutral and anionic species. The calculated electron affinities and neutral fundamental vibrational frequencies of both isotopomers are in good agreement with available experimental data. The measured photoelectron spectra are also accurately reproduced, further validating the accuracy of the potential energy surfaces. In addition, strong mode specificity is found in the lifetimes of the HOCO vibrational features and the tunneling facilitated predissociation rates to H + CO{sub 2} are rationalized using the recently proposed sudden vector projection model.
Authors:
 [1] ;  [2] ; ;  [3] ;  [1] ;  [4]
  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065 (China)
  2. (China)
  3. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
  4. (United States)
Publication Date:
OSTI Identifier:
22252863
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 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; CARBON DIOXIDE; DECAY; PHOTOELECTRON SPECTROSCOPY; POTENTIAL ENERGY; PREDISSOCIATION; SPECIFICITY; SURFACES; TUNNEL EFFECT; TUNNELING; WAVE PACKETS