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

@article{AlJabour2010MolecularSP, 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}, year={2010}, volume={114 9}, pages={ 2991-3010 } }

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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## References

SHOWING 1-5 OF 5 REFERENCES

The role of degenerate states in chemistry

- Chemistry
- 2002

Early Perspectives on Geometric Phase (M. S. Child).The Electronic Non-Adiabatic Coupling Term in Molecular Systems: A Theoretical Approach (By Michael Baer).Non-Adiabatic Effects in Chemical…

Beyond Born-Oppenheimer : conical intersections and electronic nonadiabatic coupling terms

- Physics
- 2006

Preface. Abbreviations. 1. Mathematical Introduction. I.A. The Hilbert Space. I.A.1. The Eigenfunction and the Electronic non-Adiabatic Coupling Term. I.A.2. The Abelian and the non-Abelian Curl…

Molecular symmetry and spectroscopy

- Environmental Science
- 1979

Editorial Board: W. G. E. Caldwell, OC, FRSC (University of Western Ontario); K. G. Davey, OC, FRSC (York University); S. Gubins (Annual Reviews); B. K. Hall, FRSC (Dalhousie University); P.…

Dynamics of molecules and chemical reactions

- Chemistry, Physics
- 1996

Spectra, rates, and intranolecular dynamics quantum mechanical studies of molecular spectra and dynamics picturing quantized intranolecular vibrational energy flow: action diffusion, localization,…