Ab initio dynamic study of the reaction of Cl2LaR (R = H, CH3) with H2

Journal of Physical Chemistry A

Volumn 110, Issue 1, 2006, Pages 101-105

  Raynaud, Christophe ^a   Daudey, Jean Pierre ^a   Jolibois, Franck ^a   Maron, Laurent ^a  

^a European Theoretical Spectroscopy Facility   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; APPROXIMATION THEORY; CHLORINE COMPOUNDS; HARMONIC ANALYSIS; HYDROGEN; THERMODYNAMICS;

ACTIVATION ENERGIES; HARMONIC APPROXIMATION; TRANSITION STATE;

REACTION KINETICS;

HYDROGEN; LANTHANIDE; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; KINETICS; QUANTUM THEORY; THERMODYNAMICS;

COMPUTER SIMULATION; HYDROGEN; KINETICS; LANTHANOID SERIES ELEMENTS; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; THERMODYNAMICS;

EID: 31144454619     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050771v     Document Type: Article

References (33)

1. Watson, P. L.; Parshall, G. W. Acc. Chem. Res. 1985, 18, 51.
2. Ziegler, T.; Folga, E. J. Am. Chem. Soc. 1993, 115, 636.
3. Maron, L.; Perrin, L.; Eisenstein, O. J. Chem. Soc., Dalton Trans. 2002, 534.
4. McQuarrie, D. A. Statistical Thermodynamics; Harper and Row: New York, 1973.
5. Hoover, W. G. Phys. Rev. A 1985, 31, 1695.
6. Sprik, M.; Ciccotti, G. J. Chem. Phys. 1998, 109, 7737.
7. Huang, J.; Valentini, J. J.; Muckerman, J. T. J. Chem. Phys. 1995, 102, 5695.
8. Raynaud, C.; Daudey, J.-P.; Maron, L.; Jolibois, F. To be submitted for publication.
9. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
10. Raynaud, C.; Maron, L.; Daudey, J.-P.; Jolibois, F. Phys. Chem. Chem. Phys. 2004, 6, 4226.
11. Carter, E. A.; Ciccotti, G.; Hynes, J. T.; Kapral, R. Chem. Phys. Lett. 1989, 156, 472.
12. Torrie, G. M.; Valleau, J.-P. Chem. Phys. Lett. 1974, 28, 578.
13. Torrie, G. M.; Valleau, J.-P. J. Comput. Phys. 1977, 23, 187.
14. Frenkel, D.; Smit, B. Understanding Molecular Simulation; Academic Press: New York, 1996.
15. Den Otter, W. K.; Briels, W. J. J. Chem. Phys. 1998, 109, 4139.
16. Maron, L.; Eisenstein, O. J. Phys. Chem. A 2000, 104, 7140.
17. Maron, L.; Eisenstein, O. New J. Chem. 2001, 25, 55.
18. Dolg, M.; Stoll, M.; Savin, A.; Preuss, H. Theor. Chim. Acta 1989, 75, 173.
19. Dolg, M.; Fulde, O.; Kuchle, W.; Neumann, C. S.; Stoll, M. Chem. Phys. 1991, 94, 3011.
20. Dolg, M.; Stoll, M.; Preuss, H. Theor. Chim. Acta 1993, 85, 411.
21. Maron, L.; Teichtel, C. Chem. Phys. 1998, 237, 105.
22. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
24. Burke, K.; Perdew, J. P.; Yang, W. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F., Vignale, G., Das, M. P., Eds.; 1998.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. W.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, A.9 ed.; Gaussian: Pittsburgh, PA, 1998.
26. Verlet, L. Phys. Rev. 1967, 159, 98.
27. Kutteh, R.; Straatsma, T. P. Reviews in Computaionnal Chemistry; Wiley-VCH: New York, 1998; Vol. 12, p 75.
28. Rauhut, G. Phys. Chem. Chem. Phys. 2003, 5, 791.
29. Schweiger, S.; Rauhut, G. J. Phys. Chem. A 2003, 107, 9668.
30. Fukui, K. J. Phys. Chem. 1970, 74, 4161.
31. Svensson, M.; Humbel, S.; Froese, R. D. J.; Matsubara, T.; Sieber, S.; Morokuma, K. J. Chem. Phys. 1996, 100, 19357.
32. Dapprich, S.; Komaroma, K. S.; Byun, K. S.; Morokuma, K. J. Mol. Struct. (THEOCHEM) 1999, 461, 1.
33. Bessac, F.; Alary, F.; Poteau, R.; Heully, J.-L.; Daudey, J.-P. J. Phys. Chem. A 2003, 107, 9393.