TITLE

High-level ab initio studies of the electronic excited states of the hydroxyl radical and water–hydroxyl complex

AUTHOR(S)
Schofield, Daniel P.; Kjaergaard, Henrik G.
PUB. DATE
April 2004
SOURCE
Journal of Chemical Physics;4/15/2004, Vol. 120 Issue 15, p6930
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The lowest-energy electronic transitions in the hydroxyl radical and the hydrogen bound complex H2O·HO have been studied using ab initio methods. We have used the complete active-space self-consistent field and multireference configuration interaction (MRCI) methods to calculate vertical excitation energies and oscillator strengths. At the MRCI level the lowest-lying 2Σ+←2Π electronic transition is redshifted by about 2500 cm-1 upon formation of the H2O·HO complex. We propose that this transition could be used to identify the complex in the gas phase, which in turn could be used to examine the role of H2O·HO in atmospheric reactions. © 2004 American Institute of Physics.
ACCESSION #
12687759

 

Share

Read the Article

Courtesy of MICHIGAN ELIBRARY

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics