Two hydrogen ligands on tetrairidium clusters: A relativistic density functional study

Physical Chemistry Chemical Physics

Volumn 8, Issue 29, 2006, Pages 3391-3398

  Krüger, Sven ^a   Bussai, Chuenchit ^a   Genest, Alexander ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; IRIDIUM; LIGAND;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; ENERGY TRANSFER; HYDROGEN BOND; ISOMERISM; QUANTUM THEORY;

COMPUTER SIMULATION; ELECTRONS; ENERGY TRANSFER; HYDROGEN; HYDROGEN BONDING; IRIDIUM; ISOMERISM; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY;

EID: 33746140040     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b605484f     Document Type: Article

References (38)

1. R. A. van Santen and M. Neurock, Molecular Heterogeneous Catalysis, Wiley-VCH, Weinheim, Germany, 2006
2. V. Ponec, G. C. Bond, Catalysis by Metals and Alloys, Studies in Surface Science and Catalysis, Elsevier, Amsterdam, 1995, vol. 95, ch. 11, p. 477
3. F. J. Brocker K. Kämpfer Chem.-Ing.-Tech. 1975 47 513
4. J. F. Goellner J. Guzman B. C. Gates J. Phys. Chem. B 2003 106 1229
5. A. M. Argo J. F. Goellner B. L. Phillips G. A. Panjabi B. C. Gates J. Am. Chem. Soc. 2001 123 2275
6. S. E. Deutsch G. Mestl H. Knözinger B. C. Gates J. Phys. Chem. B 1997 101 1374
7. Z. Xu B. C. Gates J. Catal. 1995 154 335
8. O. S. Alexeev B. C. Gates J. Mol. Catal. A: Chem. 2000 162 67
9. O. S. Alexeev B. C. Gates J. Catal. 1998 173 196
10. S. Kawi J.-R. Chang B. C. Gates J. Phys. Chem. 1993 97 10599
11. A. M. Ferrari K. M. Neyman M. Mayer M. Staufer B. C. Gates N. Rösch J. Phys. Chem. B 1999 103 5311
12. G. N. Vayssilov B. C. Gates N. Rösch Angew. Chem., Int. Ed. 2003 42 1391
13. G. N. Vayssilov N. Rösch J. Phys. Chem. B 2004 108 180
14. V. Bhirud J. F. Goellner A. M. Argo B. C. Gates J. Phys. Chem. B 2004 108 9752
15. J. Guzman B. C. Gates Dalton Trans. 2003 17 3303
16. P. J. Dyson Coord. Chem. Rev. 2004 248 2443
17. G. N. Vayssilov N. Rösch Phys. Chem. Chem. Phys. 2005 7 4019
18. I. Yarovsky A. Goldberg Mol. Simul. 2005 31 475
19. N. O. Jones M. R. Beltran S. N. Khanna T. Baruah M. R. Pederson Phys. Rev. B: Condens. Matter 2004 70 165406
20. C. Ashman S. N. Khanna M. R. Pederson Chem. Phys. Lett. 2003 368 257
21. P. St. Petkov G. N. Vayssilov S. Krüger N. Rösch Phys. Chem. Chem. Phys. 2006 8 1282
22. V. Bertin A. Cruz G. Del Angel M. Castro E. Poulain Int. J. Quantum Chem. 2005 102 1092
23. I. Efremenko E. D. German M. Sheintuch J. Phys. Chem. A 2000 104 8089
24. S. K. Nayak S. E. Weber P. Jena K. Wildberger R. Zeller P. H. Dederichs V. S. Stepanyuk W. Hegert Phys. Rev. B 1997 56 8849
25. E. Poulain J. Benitez S. Castillo V. Bertin A. Cruz J. Mol. Struct. (THEOCHEM) 2004 709 67
26. C. Bussai S. Krüger G. N. Vayssilov N. Rösch Phys. Chem. Chem. Phys. 2005 7 2656
27. W. Zhang L. Xiao Y. Hirata T. Pawluk W. Lichang Chem. Phys. Lett. 2004 383 67
28. B. I. Dunlap N. Rösch Adv. Quantum Chem. 1990 21 317
29. N. Rösch, S. Krüger, M. Mayer and V. A. Nasluzov, in Recent Development and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry, ed., J. M. Seminario,, Elsevier, Amsterdam, 1996, vol. 4, p. 497
30. T. Belling, T. Grauschopf, S. Krüger, M. Mayer, F. Nörtemann, M. Staufer, C. Zenger and N. Rösch, in High Performance Scientific and Engineering Computing, Lecture Notes in Computational Science and Engineering, ed., H.-J. Bungartz,,, F. Durst, and, C. Zenger,, Springer, Heidelberg, 1999, vol. 8, p. 439
31. T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, A. Hu, A. V. Matveev, A. M. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, A. Gordienko, S. Majumder and N. Rösch, ParaGauss 3.0, Technische Universität München, München, 2004
32. O. D. Häberlen N. Rösch Chem. Phys. Lett. 1992 199 491
33. N. Rösch, A. V. Matveev, V. A. Nasluzov, K. M. Neyman, L. Moskaleva and S. Krüger, in Relativistic Electronic Structure Theory - Applications, Theoretical and Computational Chemistry Series, ed., P. Schwerdtfeger,, Elsevier, Amsterdam, 2004, p. 656
34. A. D. Becke Phys. Rev. A 1988 38 3098
35. J. P. Perdew Phys. Rev. B 1986 33 8822
36. P. W. M. Gill B. G. Johnson J. A. Pople Chem. Phys. Lett. 1993 209 506
37. V. A. Nasluzov N. Rösch Chem. Phys. 1996 210 413
38. B. H. Besler K. M. Merz P. A. Kollman J. Comput. Chem. 1990 11 431