Electronic Spectra from Molecular Dynamics: A Simple Approach.
CALIFORNIA UNIV SAN DIEGO LA JOLLA DEPT OF CHEMISTRY
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A method is illustrated for computing the contours of electronic absorption bands from classical equilibrium or nonequilibrium molecular dynamics or equally for equilibrium systems from Monte Carlo or explicit integration over coordinates. The inputs to the calculations are the potential energy curves for the different electronic states and the electronic transition dipole moments between the states as functions of nuclear coordinates. A simple quantum correction by temperature scaling is demonstrated for the thermal equilibrium case. A test is carried out for the I2 visible absorption spectrum involving transitions from the ground X 0 sub G1 sigma to the excited A 1 sub u3 Pi 0 sub u 3 Pi and B u II states, for thermal equilibrium gas phase I2. The electronic band contours are computed and shown to be remarkably similar to the measured contours.
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity