Molecular symmetry properties of conical intersections and nonadiabatic coupling terms: theory and quantum chemical demonstration for cyclopenta-2,4-dienimine (C5H4NH).

  title={Molecular symmetry properties of conical intersections and nonadiabatic coupling terms: theory and quantum chemical demonstration for cyclopenta-2,4-dienimine (C5H4NH).},
  author={Salih Al-Jabour and Michael Baer and Omar El Deeb and M Leibscher and J{\"o}rn Manz and X F Xu and Shmuel Zilberg},
  journal={The journal of physical chemistry. A},
  volume={114 9},
This paper discovers molecular symmetry (MS) properties of conical intersections (CIs) and the related nonadiabatic coupling terms (NACTs) in molecules which allow large amplitude motions such as torsion, in the frame of the relevant molecular symmetry group, focusing on groups with one-dimensional (1-d) irreducible representations (IREPs). If one employs corresponding MS-adapted nuclear coordinates, the NACTs can be classified according to those IREPs. The assignment is supported by theorems… 
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