Showing papers by "Willis B. Person published in 1969"

Calculation of the Vibrational Intensities of F2CO

Abstract: The CNDO/2 calculations of the dipole‐moment derivatives with respect to the vibrational symmetry coordinates of F2CO, ∂p / ∂Sj, are carried out in order to determine which of the possible sets of values found from the experimental intensity data is most likely to be correct. Reasonable agreement is obtained with one of the many sets of values and an unambiguous assignment is possible. The signs of the dipole‐moment derivatives with respect to the normal coordinates are thereby fixed. The inadequacy of the bond‐moment model for the vibrational intensities of this molecule is discussed.