#### Filter Results:

- Full text PDF available (4)

#### Publication Year

2004

2016

- This year (0)
- Last 5 years (26)
- Last 10 years (49)

#### Publication Type

#### Co-author

#### Publication Venue

#### Key Phrases

Learn More

- Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
- The Journal of chemical physics
- 2007

The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15 dimensional) in the spectral range of 0-4000 cm(-1). The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method for propagation of wavepackets. All the fundamentals and several overtones of the vibrational… (More)

- Aditya N Panda, Frank Otto, Fabien Gatti, Hans-Dieter Meyer
- The Journal of chemical physics
- 2007

We present the results of a full-dimensional quantum mechanical study of the rovibrational energy transfer in the collision between ortho-H2 and para-H2 in the energy range of 0.1-1.0 eV. The multiconfiguration time-dependent Hartree algorithm has been used to propagate the wave packets on the global potential energy surface by Boothroyd et al. [J. Chem.… (More)

- Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
- Angewandte Chemie
- 2007

[** ] The authors thank Prof. J. Bowman for providing the potential-energy routine, D. Lauvergnat for performing the TNUM calculations and the Scientific Supercomputing Center Karlsruhe for generously providing computer time. O. V. is grateful to the Alexander von Hum-boldt Foundation for financial support. Accurate infrared (IR) spectroscopy of protonated… (More)

- Keyvan Sadri, David Lauvergnat, Fabien Gatti, Hans-Dieter Meyer
- The Journal of chemical physics
- 2014

For computational rovibrational spectroscopy the choice of the frame is critical for an approximate separation of overall rotation from internal motions. To minimize the coupling between internal coordinates and rotation, Eckart proposed a condition ["Some studies concerning rotating axes and polyatomic molecules," Phys. Rev. 47, 552-558 (1935)] and a frame… (More)

- Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
- The Journal of chemical physics
- 2009

The infrared spectra of H(H(2)O)(2)(+), D(D(2)O)(2)(+), H(D(2)O)(2)(+), and D(H(2)O)(2)(+) isotopologues of the Zundel cation in the spectral range of 0-4000 cm(-1) are computed by quantum dynamics in full dimensionality using the multiconfiguration time-dependent Hartree method. The spectra present dramatic isotope effects in the middle spectral region… (More)

- Qingyong Meng, Hans-Dieter Meyer
- The Journal of chemical physics
- 2013

Full (6D) and reduced (4D and 2D) dimensional multiconfiguration time-dependent Hartree (MCTDH) calculations for the vibrational fundamentals and overtones of the CO/Cu(100) system are carried out using the recently reported [R. Marquardt, F. Cuvelier, R. A. Olsen, E. J. Baerends, J. C. Tremblay, and P. Saalfrank, J. Chem. Phys. 132, 074108 (2010)] SAP… (More)

- Oriol Vendrell, Hans-Dieter Meyer
- Physical chemistry chemical physics : PCCP
- 2008

The dynamics of a proton between two water molecules is studied by full-dimensional (15 dimensional) quantum dynamics using the multiconfigurational time-dependent Hartree (MCTDH) method. The collision of H(3)O(+) and H(2)O fragments is followed by an ultrafast and nearly irreversible energy transfer from the degrees of freedom that define the hydrogen bond… (More)

- Gernot Füchsel, Phillip S Thomas, +4 authors Geert-Jan Kroes
- Physical chemistry chemical physics : PCCP
- 2016

Dissociation of methane on metal surfaces is of high practical and fundamental interest. Therefore there is currently a big push aimed at determining the simplest dynamical model that allows the reaction dynamics to be described with quantitative accuracy using quantum dynamics. Using five-dimensional quantum dynamical and full-dimensional ab initio… (More)

- Sascha Zöllner, Hans-Dieter Meyer, Peter Schmelcher
- Physical review letters
- 2008

We investigate few-boson tunneling in a one-dimensional double well, covering the full crossover from weak interactions to the fermionization limit of strong correlations. Based on exact quantum-dynamical calculations, it is found that the tunneling dynamics of two atoms evolves from Rabi oscillations to correlated pair tunneling as we increase the… (More)

- Benjamin Lasorne, Joaquim Jornet-Somoza, Hans-Dieter Meyer, David Lauvergnat, Michael A Robb, Fabien Gatti
- Spectrochimica acta. Part A, Molecular and…
- 2014

We revisit the validity of making a direct comparison between measured absorption maxima and computed vertical transition energies within 0.1 eV to calibrate an excited-state level of theory. This is illustrated on the UV absorption spectrum of ethylene for which the usual experimental values of 7.66 eV (V←N) and 7.11 eV (R(3s)←N) cannot be compared… (More)