Abstract

Ab-initio calculations on the CEPA level are presented for the wave functions of a number of electronic states of the Rydberg radical H 3O. We make predictions for wavelengths and transition probabilities of the vertical emission spectrum of Rydberg excited H 3O ∗ as well as for their equilibrium geometries. Furthermore we have investigated possible dissociation paths of some low-lying final electronic states. Three semivalence electronic states are thermodynamically unstable: The 3sa 1 ground state has an adiabatic IP of about 5.4 eV and a barrier to dissociation of less than 0.1 eV whereas for the components of 3pe, connected by conical intersections, the IP is 3.3 eV and the barrier about 0.8 eV.

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 call

Disclaimer: 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.