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Theoretical Study of the Low-Lying Electronically Excited States of OBrO

  • Motivated by the possible importance of OBrO in atmospheric photochemistry, multireference configuration interaction calculations of the low-lying excited states were carried out to obtain information about the electronic vertical spectrum up to excitation energies of about 6 eV from the ground state, including the transition dipole moments, and about possible photodissociation pathways, based on one-dimensional cuts through the potential energy surfaces for dissociation into BrO + O and Br + O2, respectively. In addition, for probing the angle dependence the bending potentials were also calculated.

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Author details:Reinhard Vetter, Thomas Ritschel, Lutz Zülicke, Kirk A. Peterson
Publication type:Article
Language:English
Year of first publication:2003
Publication year:2003
Release date:2017/03/24
Source:Journal of Physical Chemistry / A. - 107 (2003), 9, S. 1405 - 1412
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer review:Referiert
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