TY  - JOUR
A1  - Füchsel, Gernot
A1  - Tremblay, Jean Christophe
A1  - Klamroth, Tillmann
A1  - Saalfrank, Peter
T1  - Quantum dynamical simulations of the femtosecond-laser-induced ultrafast desorption of H2 and D2 from Ru(0001)
JF  - ChemPhysChem : a European journal of chemical physics and physical chemistry
N2  - We investigate the recombinative desorption of hydrogen and deuterium from a Ru(0001) surface initiated by femtosecond laser pulses. We adopt a quantum mechanical two-state model including three molecular degrees of freedom to describe the dynamics within the desorption induced by electronic transition (DIET) limit. The energy distributions as well as the state-resolved and ensemble properties of the desorbed molecules are analyzed in detail by using the time-energy method. Our results shed light on the experimentally observed 1) large isotopic effects regarding desorption yields and translational energies and 2) the nonequal energy partitioning into internal and translational modes. In particular, it is shown that a single temperature is sufficient to characterize the energy distributions for all degrees of freedom. Further, we confirm that quantization effects play an important role in the determination of the energy partitioning.
KW  - quantum dynamics
KW  - laser chemistry
KW  - isotope effects
KW  - surface chemistry
KW  - ultrafast reactions
Y1  - 2013
U6  - https://doi.org/10.1002/cphc.201200940
SN  - 1439-4235
VL  - 14
IS  - 7
SP  - 1471
EP  - 1478
PB  - Wiley-VCH
CY  - Weinheim
ER  -