#### Filter Results:

- Full text PDF available (3)

#### Publication Year

1969

2016

#### 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)

- 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)

- 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)

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

Quantum-dynamical full-dimensional (15D) calculations are reported for the protonated water dimer (H5O2+) using the multiconfiguration time-dependent Hartree (MCTDH) method. The dynamics is described by curvilinear coordinates. The expression of the kinetic energy operator in this set of coordinates is given and its derivation, following the polyspherical… (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)

- Steve Alexandre Ndengué, Fabien Gatti, Reinhard Schinke, Hans-Dieter Meyer, Rémy Jost
- The journal of physical chemistry. A
- 2010

The absorption cross sections of 18 isotopologues of the ozone molecule have been calculated in the range of the Hartley-Huggins bands (27000-55000 cm(-1)). All 18 possible ozone isotopologues made with (16)O, (17)O, and (18)O have been considered, with emphasis on those of geophysics interest like (16)O(3) (17)O(16)O(2), (16)O(17)O(16)O, (18)O(16)O(2), and… (More)

- Markus Schröder, Hans-Dieter Meyer
- The Journal of chemical physics
- 2014

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,… (More)

- Steve Alexandre Ndengué, Reinhard Schinke, Fabien Gatti, Hans-Dieter Meyer, Rémy Jost
- The journal of physical chemistry. A
- 2012

We present new calculations of the branching ratios between the various electronic and isotopic photodissociation channels of ozone. Special emphasis is placed on the isotopic/isotopologue differences because the contribution of the ozone photodissociation to the oxygen isotope and ozone isotopologue enrichments or fractionations is important for… (More)