Abstract
A normal coordinate analysis using a quadratic force field is carried out for the ground and first-excited singlet electronic states of the molecules HC≡C·CHO, DC≡C·CHO, HC≡C·DCO. Three force constant matrix elements are transferred from ground to excited states. The normal coordinates enable the intensities of a number of transitions to be calculated and favorably compared to those observed. The agreement between calculated and observed frequencies is excellent for all isotopes. Semiempirical SCF MO theory (CNDO/2) is used to correlate the changes of geometry and electronic structure on excitation as well as to account for the remaining observed electronic bands of propynal.
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