Photo-induced desorption of NO from NiO(100): calculation of the four-dimensional potential energy surfaces and systematic wave packet studies

Physical Chemistry Chemical Physics : PCCP
Imed MehdaouiThorsten Klüner

Abstract

The velocity distributions of the laser-induced desorption of NO molecules from an epitaxially grown film of NiO(100) on Ni(100) have been studied [Mull et al., J. Chem. Phys., 1992, 96, 7108]. A pronounced bimodality of velocity distributions has been found, where the NO molecules desorbing with higher velocities exhibit a coupling to the rotational quantum states J. In this article we present simulations of state resolved velocity distributions on a full ab initio level. As a basis for this quantum mechanical treatment a 4D potential energy surface (PES) was constructed for the electronic ground and a representative excited state, using a NiO5Mg(18+)13 cluster. The PESs of the electronic ground and an excited state were calculated at the CASPT2 and the configuration interaction (CI) level of theory, respectively. Multi-dimensional quantum wave packet simulations on these two surfaces were performed for different sets of degrees of freedom. Our key finding is that at least a 3D wave packet simulation, in which the desorption coordinate Z, polar angle theta and lateral coordinate X are included, is necessary to allow the simulation of experimental velocity distributions. Analysis of the wave packet dynamics demonstrates that es...Continue Reading

References

Nov 8, 1964·Biochimica Et Biophysica Acta·R W WYCKOFFA R DOBERENZ

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Citations

Dec 1, 2012·Chemical Reviews·Carmen SousaFrancesc Illas
Mar 16, 2013·Chemical Reviews·Michael A Henderson, Igor Lyubinetsky
Jul 31, 2008·Physical Chemistry Chemical Physics : PCCP·Imed Mehdaoui, Thorsten Klüner
Jul 31, 2014·Physical Chemistry Chemical Physics : PCCP·Hendrik Spieker, Thorsten Klüner
Jan 19, 2018·Annual Review of Biophysics·A Joshua Wand, Kim A Sharp
Oct 9, 2019·The Journal of Chemical Physics·F HabeckerT Klüner
Mar 16, 2007·Physical Review Letters·Imed Mehdaoui, Thorsten Klüner
Nov 16, 2007·The Journal of Physical Chemistry. a·Imed Mehdaoui, Thorsten Klüner

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