Schematic structures of stationary points in different electronic states with the bond parameters and structures of surface crossing points with the bond parameters. For each CI point, GD and DC vectors are shown follow the structure. At the singlet/triplet crossing point , GD is shown in two perspectives, which are viewed respectively from the front and the right sides. (Bond lengths in angstrom and bond angles in degree)
Schematic map of low-lying singlet and triplet surfaces of acrylonitrile. FC denotes the Franck–Condon point. represents the CI between the and the states. represents the point where ISC between the and the states occurs.
Interatomic distances and angles of acrylonitrile in its electronic ground state (calculated and experimental).
MS-CASPT2 energies of the vertical transitions of acrylonitrile. Transitions with weights larger than 0.10 are listed.
Energies on surface with constrained C1–C2 distances at CASSCF and CASPT2//CASSCF levels.
CASPT2 energies of the critical points of acrylonitrile. ZPE correction is included. Absolute reference energy, hartree.
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