Hannover 2013 – scientific programme
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MO: Fachverband Molekülphysik
MO 4: Quantum Chemistry and Molecular Dynamics I
MO 4.1: Invited Talk
Monday, March 18, 2013, 14:00–14:30, F 102
Quantum Molecular Dynamics studied with the Multiconfiguration Time-Dependent Hartree (MCTDH) method — •Hans-Dieter Meyer — Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg
The Multiconfiguration Time-Dependent Hartree (MCTDH) method and its multilayer (ML) extension are briefly introduced. The power and the limitations of the MCTDH and ML-MCTDH approaches are discussed. We then will discuss applications of the MCTDH method. 1) IR-spectrum of the Zundel cation, H5O2+. The main features of the IR-spectrum are explained and assigned. 2) Tunneling splitting of the proton transfer in malonaldehyde. 3) Photoelectron spectra of naphthalene and antracene, i.e. a study of the vibronic dynamics of naphthalene and antracene cations.
All these studies are full-dimensional ones. The first two studies, which are 15D and 21D, respectively, involve the ground state BO-PES only. However, they employ general potential fits provided by the Bowman group. The first step is hence to employ the n-mode representation to represent the PES in a useful form.
The following examples treat nonadiabatic vibronic dynamics on 6 coupled electronic surfaces. The Hamiltonian used is a model one, namely the well known Vibronic Coupling Hamiltonian (VCH)-model. The studied systems, naphthalene and antracene, are of rather high dimensionality, 48D and 66D. Here ML-MCTDH could show its impressive performance.