Ab Initio Study of the Electric Dipole Transition Moment for the Electronic X to C Transition in Acetylene: Theoretical Predictions of the Absorption and Magnetic Circular Dichroism Intensities
Final rept. Sep 1988-May 1990
ARMY BALLISTIC RESEARCH LAB ABERDEEN PROVING GROUND MD
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The electric dipole transition moment has been cancelled a priori for the electronic transition as a function of RC-C, using ab initio quantum chemical techniques including state averaged, complete active space MCSCF and multireference CI. The transition moment is then averaged over the vibrational wavefunctions for the C-C stretch, and theoretical predictions are made for the absorption oscillator strength and the magnetic circular dichroism MCD intensities, for the lowest four vibrational bands originating from v0 in X. This study predicts an oscillator strength for absorption of f0.157 summed over v0-3, to be compared to an early experimental value of 0.062 or - . 0092. And for the MCD 0-0 band, the calculations predict 0.0179 while the experimental value is reported to be 0.0125 or - .001 cgs units.
- Organic Chemistry