Theoretical study of photoisomerisation processes involving a conical intersection

• Applicant: Professor Dr. Hans-Dieter Meyer
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2010 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 157026439

• Final Report Year: 2014

Final Report Abstract

The current project was supported by the DFG in a consortium with the French ANR. We had asked for travelling money and for a postdoctoral position on the German side. All the main objectives of the project have been achieved successfully: the description of the π-to-π∗ photo-excitation of ethene and the development of a new program to generate kinetic energy operators.

Publications

• Suitable Coordinates for Quantum Dynamics of Large-Amplitude Motions : Applications of the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm. Chem. Phys. 377 (2010), 30 – 45
  L. Joubert Doriol, B. Lasorne, F. Gatti , M. Schröder, O. Vendrell, H.-D. Meyer
  
• The Electronic Excited States of Ethene with Large-Amplitude Deformations : a Dynamical Symmetry Group Investigation. Chem. Phys. 377 (2010), 30
  B. Lasorne, M. A: Robb, H.-D. Meyer and F. Gatti
  
• Quantum dynamics study of fulvene double bond photoisomerization : the role of intramolecular vibrational energy redistribution and excitation energy. J. Chem. Phys. 135 (2011), 134303
  L. Blancafort, F. Gatti, and H.-D. Meyer
  
• Theoretical study of the tunneling splitting of Malonaldehyde using the multiconfiguration time-dependent Hartree approach in full dimensionality. J. Chem. Phys. 134 (2011), 234307
  M. Schröder, F. Gatti, and H.-D. Meyer
  
• A generalised 17-state vibronic-coupling Hamiltonian model for ethylene. J. Chem. Phys. 137 (2012), 084304
  J. Jornet Somoza, B. Lasorne, M. Robb, H.-D. Meyer, D. Lauvergnat, and F. Gatti
  (See online at https://doi.org/10.1063/1.4745861)
• Exact and analytical kinetic energy operator setup based on the polyspherical approach. J. Chem. Phys. 136 (2012), 034107
  M. Ndong, L. Joubert Doriol, H.-D. Meyer, A. Nauts F. Gatti, and D. Lauvergnat
  
• Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field. P.C.C.P. 14 (2012), 3791
  M. Sala, F. Gatti , D. Lauvergnat and H.-D. Meyer
  (See online at https://doi.org/10.1039/c2cp23709a)
• Numeric kinetic energy operators for molecules in polyspherical coordinates. J. Chem. Phys. 136 (2012), 234112
  K. Sadri, D. Lauvergnat, F. Gatti , and H.-D. Meyer
  (See online at https://doi.org/10.1063/1.4729536)
• Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach : General formulation and removal of singularities. J. Chem. Phys. 139 (2013), 204107
  M. Ndong, L. Joubert Doriol, H.-D. Meyer, A. Nauts F. Gatti, and D. Lauvergnat
  (See online at https://doi.org/10.1063/1.4828729)
• Vertical transition energies vs. absorption maxima : Illustration with the UV absorption spectrum of ethylene. Spectrochimica Acta A 119 (2014), 52
  B. Lasorne, J. Jornet Somoza, H.-D. Meyer, D. Lauvergnat, M. Robb, and F. Gatti
  (See online at https://doi.org/10.1016/j.saa.2013.04.078)