Excited states and photodissociation of hydroxymethyl hydroperoxide.
The structure of hydroxymethyl hydroperoxide (HOCH(2)OOH) (HMHP) has been examined using coupled cluster and multireference configuration interaction methods to study the excited states and probable photodissociation products. The results are compared to experiments. The vertical excitation energies for several excited states of HOCH(2)OOH are presented as well as the excited state energies along the O-O, O-H, C-O, and C-H dissociation pathways. The results help in the interpretation of experimental UV absorption spectra and elucidate the photodissociation mechanism of HMHP under tropospheric conditions.
Eisfeld
Wolfgang
W
Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Postfach 100131, D-33501 Bielefeld, Germany. wolfgang.eisfeld@uni-bielefeld.de
Francisco
Joseph S
JS
D000042:Absorption; D006861:Hydrogen Peroxide / Q000737:chemistry*; D055095:Optics and Photonics; D010545:Peroxides / Q000737:chemistry*; D010777:Photochemistry; D011789:Quantum Theory; D013057:Spectrum Analysis; D014732:Vibration
D010545:Peroxides; C530124:hydroxymethyl hydroperoxide; D006861:Hydrogen Peroxide