Rob van Harrevelt

Onderzoek

• Elektronenstructuurberekeningen voor aangeslagen toestanden (MRSD-CI)
• Quantummechanische golfpakketberekeningen.
• Multiconfiguratie tijdsafhankelijke Hartree (MCTDH) methode.

Publicaties

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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en 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 en M.C. van Hemert.
    J. Chem. Phys. 112, 5777 (2000).