Ab initio theoretical studies of the Rydberg states of formaldehyde
Lawrence B. Harding, William A. Goddard III
Abstract
Ab initio configuration interaction (GVB-CI) methods are used to study the excited Rydberg states of formaldehyde formed by exciting out of either the n or π non orbital into the various 3s, 3p, and 3d-like Rydberg orbitals. The resulting excitation energies are in good agreement (within ~0.1 eV) with the available experimental results. Calculated oscillator strengths are in fair agreement with experiment. Two states ^1(π -> π*) and ^1(π -> 3s) are calculated to lie between 10.7 and 10.8 eV, corresponding closely to a broad unassigned peak in the electron impact spectrum (10.5-11.0 eV). We have assigned other peaks in the electron impact spectrum at 11.4-12.0 eV and 12.5-12.8 eV as resulting from (π -> 3p) and (π -> 3d) transitions, respectively.
Group Members
Harding, L. B. & III, W. A. G. (1977). Ab initio theoretical studies of the Rydberg states of formaldehyde. *J. Am. Chem. Soc.*, *9*(3), 677-683. https://doi.org/10.1021/ja00445a003