Rob van Harrevelt

Research

• Electronic structure calculations for excited states (MRSD-CI).
• Quantum wavepacket dynamics.
• Multiconfiguration time-dependent Hartree approach.

Publications

1. First ultraviolet absorption band of methane: an ab initio study.
   R. van Harrevelt.
   J. Chem. Phys. 126, 204313 (2007).
   
   
2. Accurate quantum calculations of the reaction rates for H/D+CH₄.
   R. van Harrevelt, G. Nyman, and U. Manthe.
   J. Chem. Phys. 126, 84303 (2007).
   
   
3. Photodissociation of methane: exploring potential energy surfaces.
   R. van Harrevelt.
   J. Chem. Phys. 125, 124302 (2006).
   
   
4. The effect of surface relaxation on the N₂ dissociation rate on stepped Ru: a transition state theory study.
   R. van Harrevelt , K. Honkala, J.K. Norskov, and U. Manthe.
   J. Chem. Phys. 124, 26102 (2005).
   
   
5. Off-normal incidence dissociative sticking of H₂ on Cu(100) studied using six-dimensional quantum calculations.
   R. van Harrevelt en U. Manthe.
   J. Chem. Phys. 123, 124706 (2005).
   
   
6. Multidimensional time-dependent discrete variable representations in multiconfiguration Hartee calculations.
   R. van Harrevelt and U. Manthe.
   J. Chem. Phys. 123, 64106 (2005).
   
   
7. The reaction rate for dissociative adsorption of N₂ on stepped Ru(0001): Six dimensional quantum calculations.
   R. van Harrevelt, K. Honkala, J. K. Norskov, and U. Manthe.
   J. Chem. Phys. 122, 234702 (2005).
   
   
8. Degeneracy in discrete variable representations: General considerations and application to the multi-configurational time dependent Hartree approach.
   R. van Harrevelt and U. Manthe.
   J. Chem. Phys. 121, 5623 (2004).
   
   
9. Multi-configurational time-dependent Hartree calculations for dissociative adsorption of H₂ on Cu(100).
   R. van Harrevelt and U. Manthe.
   J. Chem. Phys. 121, 3829 (2004).
   
   
10. Quantitative spectroscopic and theoretical study of the optical absorption spectra of H₂O, HOD, and D₂O in the 125-145 nm region.
    B.-M. Cheng, C.-Y. Chung, M. Bahou, Y.-P. Lee, L.C. Lee, R. van Harrevelt, and M.C. van Hemert.
    J. Chem. Phys. 120, 224 (2004).
    
    
11. Photodissociation of warm water: ab initio calculations of the room-temperature absorption spectrum.
    R. van Harrevelt and M.C. van Hemert.
    Chem. Phys. Lett. 370, 706 (2003).
    
    
12. The CH+H reaction studied with quantum-mechanical and classical trajectory calculations.
    R. van Harrevelt, M.C. van Hemert and G.C. Schatz.
    J. Chem. Phys. 116, 6002 (2002).
    
    
13. Photodissociation of H₂O and D₂O in the B, C and D states (134-119 nm): Comparison between experiment and ab initio calculations.
    J.H. Fillion, R. van Harrevelt, J. Ruiz, M. Castillejo, A.H. Zanganeh, J.L. Lemaire, M.C. van Hemert and F. Rostas.
    J. Phys. Chem. A 105, 11414 (2001).
    
    
14. A comparative quantum-classical study of the photodissociation of water in the B band.
    R. van Harrevelt, M.C. van Hemert, and G.C. Schatz.
    J. Phys. Chem. A 105, 11480 (2001).
    
    
15. Single rotational product enhancement in the photodissociation of HOD.
    S.A. Harich, X.F. Yang, X. Yang, R. van Harrevelt, and M.C. van Hemert.
    Phys. Rev. Lett. 87, 263001 (2001).
    
    
16. Photodissociation of water in the A band revisited with new potential energy surfaces.
    R. van Harrevelt and M.C. van Hemert.
    J. Chem. Phys. 114, 9453 (2001).
    
    
17. Photodissociation of water. II. Wavepacket dynamics for the photofragmentation of H₂O and D₂O in the B band.
    R. van Harrevelt and M.C. van Hemert.
    J. Chem. Phys. 112, 5787 (2000).
    
    
18. Photodissociation of water. I. Electronic structure calculations for the excited states.
    R. van Harrevelt and M.C. van Hemert.
    J. Chem. Phys. 112, 5777 (2000).