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Title: Low-lying excited states of HOOOCl and HOOOBr

Abstract

A theoretical investigation of the low-lying singlet and triplet electronic states of HOOOCl and HOOOBr is presented. Calculations of excitation energies and oscillator strengths using CASSCF, first-order CI, MRCI and the equation of motion coupled-cluster singles and doubles methods are presented. The calculations predict that for HOOOCl and HOOOBr there are two singlet states that are accessible by wavelengths longer than 235 nm. These transitions, however, are predicted to be relatively weak. Spin-orbit calculations yield oscillator strengths for the lowest two triplet states of HOOOBr that are only one order of magnitude smaller than those of its low-lying singlet states. (c) 2000 American Institute of Physics.

Authors:
 [1];  [2]
  1. Department of Chemistry, Washington State University and the William R. Wiley Environmental Molecular Science Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)
  2. Department of Chemistry and Department of Earth and Atmospheric Sciences, Purdue University, West Lafayette, Indiana 47907-1393 (United States)
Publication Date:
OSTI Identifier:
20216296
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 19; Other Information: PBD: 15 May 2000; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; EXCITED STATES; REACTION INTERMEDIATES; ORGANIC CHLORINE COMPOUNDS; ORGANIC BROMINE COMPOUNDS; OSCILLATOR STRENGTHS; ELECTRONIC STRUCTURE; OZONE LAYER; ATMOSPHERIC CHEMISTRY; L-S COUPLING; THEORETICAL DATA

Citation Formats

Peterson, Kirk A., and Francisco, Joseph S. Low-lying excited states of HOOOCl and HOOOBr. United States: N. p., 2000. Web. doi:10.1063/1.481450.
Peterson, Kirk A., & Francisco, Joseph S. Low-lying excited states of HOOOCl and HOOOBr. United States. doi:10.1063/1.481450.
Peterson, Kirk A., and Francisco, Joseph S. Mon . "Low-lying excited states of HOOOCl and HOOOBr". United States. doi:10.1063/1.481450.
@article{osti_20216296,
title = {Low-lying excited states of HOOOCl and HOOOBr},
author = {Peterson, Kirk A. and Francisco, Joseph S.},
abstractNote = {A theoretical investigation of the low-lying singlet and triplet electronic states of HOOOCl and HOOOBr is presented. Calculations of excitation energies and oscillator strengths using CASSCF, first-order CI, MRCI and the equation of motion coupled-cluster singles and doubles methods are presented. The calculations predict that for HOOOCl and HOOOBr there are two singlet states that are accessible by wavelengths longer than 235 nm. These transitions, however, are predicted to be relatively weak. Spin-orbit calculations yield oscillator strengths for the lowest two triplet states of HOOOBr that are only one order of magnitude smaller than those of its low-lying singlet states. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.481450},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 19,
volume = 112,
place = {United States},
year = {2000},
month = {5}
}