Time-resolved photoelectron spectra of CS2: dynamics at conical intersections.
We report results of the application of a fully ab initio approach for simulating time-resolved molecular-frame photoelectron angular distributions around conical intersections in CS2. The technique employs wave packet densities obtained with the multiple spawning method in conjunction with geometry- and energy-dependent photoionization matrix elements. The robust agreement of these results with measured molecular-frame photoelectron angular distributions for CS2 demonstrates that this technique can successfully elucidate, and disentangle, the underlying nuclear and photoionization dynamics around conical intersections in polyatomic molecules.
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, USA.
Kwanghsi
K
Wang
A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, USA.
Vincent
V
McKoy
National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6, Canada.
Paul
P
Hockett
National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6, Canada.
Michael S
MS
Schuurman