title: Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method.
abstract: We report energies and tunneling splittings of vibrational excited states of malonaldehyde which have been obtained using full dimensional quantum mechanical calculations. To this end we employed the multi configuration time-dependent Hartree method. The results have been obtained using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] which has been brought into a suitable form by a modified version of the n-mode representation which was used with two different arrangements of coordinates. The relevant terms of the expansion have been identified with a Metropolis algorithm and a diffusion Monte-Carlo technique, respectively.
authors: Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
authors: Markus
authors: M
authors: Schröder
authors: Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
authors: Hans-Dieter
authors: HD
authors: Meyer
mesh_terms: D000465:Algorithms; D004058:Diffusion; D007700:Kinetics; D008315:Malondialdehyde / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D011789:Quantum Theory; D014732:Vibration
chemical_list: D008315:Malondialdehyde