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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
