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
Abstract
The electric dipole transition moment has been cancelled a priori for the electronic transition as a function of R(C-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 v=0 in X. This study predicts an oscillator strength for absorption of f=0.157 (summed over v'=0-3), 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).
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1990
- Accession Number
- ADA231227
Entities
People
- Cary F. Chabalowski
- George F. Adams
- James O. Jensen
Organizations
- Ballistic Research Laboratory