Adsorption and Electronic Excitation of Water on TiO2 (110): Calculation of High-Dimensional Potential Energy Surfaces

Author:

Mitschker Jan,Klüner Thorsten

Publisher

Springer International Publishing

Reference34 articles.

1. Klüner, T., Freund, H.J., Freitag, J., Staemmler, V.: Laser-induced desorption of NO from NiO(100): ab initio calculations of potential surfaces for intermediate excited states. J. Chem. Phys. 104(24), 10030 (1996). doi:10.1063/1.471747

2. Klüner, T., Freund, H.J., Staemmler, V., Kosloff, R.: Theoretical investigation of laser induced desorption of small molecules from oxide surfaces: a first principles study. Phys. Rev. Lett. 80(23), 5208 (1998). http://link.aps.org/doi/10.1103/PhysRevLett.80.5208

3. Thiel, S., Pykavy, M., Klüner, T., Freund, H.J., Kosloff, R., Staemmler, V.: Three-dimensional ab initio quantum dynamics of the photodesorption of CO from Cr2O3(0001): Stereodynamic Effects. Phys. Rev. Lett. 87(7), 077601 (2001). http://link.aps.org/doi/10.1103/PhysRevLett.87.077601

4. Pykavy, M., Thiel, S., Klüner, T.: Laser-induced desorption of CO from Cr2O3 (0001): ab initio calculation of the four-dimensional potential energy surface for an intermediate excited state. J. Phys. Chem. B 106(48), 12556 (2002). doi:10.1021/jp026597h

5. Thiel, S., Pykavy, M., Klüner, T., Freund, H.J., Kosloff, R., Staemmler, V.: Rotational alignment in the photodesorption of CO from Cr2O3 (0001): a systematic three-dimensional ab initio study. J. Chem. Phys. 116(2), 762 (2002). http://dx.doi.org/10.1063/1.1425383

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