(Color online) Input parameters for nitromethane (Refs. 7 and 8) and acetaldehyde (Ref. 9). The minor acetaldehyde axis makes an angle of 23° with the C–C bond.
(Color online) Stark curves for nitromethane (a) and acetaldehyde (b): rotational energies vs electric-field magnitude. The state labels are zero-field labels . The avoided crossings to be analyzed are circled.
(Color online) Orientational dynamics at the avoided crossings for nitromethane (a) and acetaldehyde (b): detail of circled regions in Fig. 2, overlayed with plots of OPDFs. A point on the OPDF surface has a polar angle corresponding to the first Euler angle and azimuthal angle , giving the degree of rotation of the molecule around its own axis. The point’s distance to the origin gives the probability density to find the molecule at this orientation. For acetaldehyde, is not parallel to , shown by the slight tilting of OPDF surface grids.
(Color online) Results of diabatization and two-state truncation for ∣2, 2, 2⟩ (lower) and (upper) acetaldehyde states around the avoided crossing at . Adiabatic energies (solid), diabatic energies (dashed), and field dependence of the analog to the momentum coupling element (solid with points) are shown.
Acetaldehyde nonadiabatic transition probability vs initial speed (a), and transitional dynamics across the avoided crossing for a fast molecule (b) and a slow molecule (c). In (a), LZ (solid) probabilities and results from numerical integration of Schrödinger’s equation (points) are shown. The molecule enters a Stark stage in ∣2, 2, 2⟩ with initial speed .
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