Theoretical Studies of Atmospheric Triatomic Molecules: Accurate SCF Vertical Spectrum for Valence, Mixed Character, and Rydberg States of CO2.

摘要

An accurate SCF vertical spectrum is computed for CO2. Orbital sizes, electric quadrupole moments, and quantum defects are reported for the excited states. The Rydberg MO expectation values are found to be highly transferable. Spectral assignments are made for the Rydberg states based on the closeness of agreement with observed spectroscopic data. (Author)