Quantum control of molecular systems: application to conical intersections and to heterogeneous catalysis

Final Report Abstract

The current project was supported by the DFG for traveling money only. Major advances have been achieved on two of the main objectives of the project on the description of the ring-opening of benzopyran and the development of the ML-MCTDH approach. We could not go much further with the control of the reactivity of molecules on transition-metal surfaces. However, this work is only delayed and is in progress.

Publications

• A generalised vibronic-coupling Hamiltonian model for benzopyran. J. Chem. Phys. 140 (2014), 044301
  L. Joubert-Doriol, B. Lasorne, D. Lauvergnat, H.-D. Meyer, F. Gatti
  
• Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the Multi-Configuration Time- Dependent Hartree (MCTDH) approach. J. Chem. Phys. 141 (2014), 114101
  K. Sadri, D. Lauvergnat, F. Gatti and H.-D. Meyer
  
• Vertical transition energies vs. absorption maxima : Illustration with the UV absorption spectrum of ethylene. Spectra Chemica Acta A 119 (2014), 52
  B. Lasorne, J. Jornet Somoza, H.-D. Meyer, D. Lauvergnat, M. Robb, and F. Gatti
  
• Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time Dependent Hartree Method. J. Phys. Chem. A 119 (2015), 12403
  S. Ndengué, R. Dawes, F. Gatti and H.-D. Meyer
  
• Towards a systematic convergence of Multi-Layer (ML) multi-configuration time-dependent Hartree nuclear wavefunctions : the ML-spawning algorithm, Chem. Phys. (2016)
  D. Mendive-Tapia, T. Firmino, H.-D. Meyer, F. Gatti
  
• Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree approach Chem. Phys. Lett. 668 (2017) 42
  S. Ndengué, R. Dawes, F. Gatti and H.-D. Meyer