A theoretical investigation of the low-lying singlet electronic states of HOOOCl and HOOOBr is presented. Calculations of excitation energies and oscillator strenghts 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 states that are accessible by wavelenghts longer than 250 nm.
Revised: June 24, 2001 |
Published: May 15, 2000
Citation
Peterson K.A., and J. Francisco. 2000.Low-Lying Excited States of HOOOCl and HOOOBr.Journal of Chemical Physics 112, no. 19:8483-8486.PNNL-SA-32494.