Abstract
Using a basis set containing Rydberg s, p and d functions, ab initio configuration interaction calculations have been made for the bending potentialenergy curves of Rydberg states of H2O having excitation energies up to about 12eV. The calculations reveal a large number of avoided crossings between ‘bent’ Rydberg states arising from the excitation of an electron from the 1b1 orbital and ‘linear’ states arising from the excitation of an electron from the 3a1 orbital. Quantum defect functions have been derived from the ab initio results and used to generate bending potential-energy curves for higher Rydberg states.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.