Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems

Chemical Physics

Volumn 363, Issue 1-3, 2009, Pages 33-41

  Shor, Alexei M ^a   Shor, Elena A Ivanova ^a,b   Laletina, Svetlana ^a   Nasluzov, Vladimir A ^a,b   Vayssilov, Georgi N ^c   Rösch, Notker ^d  

^a INSTITUTE OF CHEMISTRY AND CHEMICAL TECHNOLOGY   (Russian Federation)

^b SIBERIAN FEDERAL UNIVERSITY   (Russian Federation)

^c UNIVERSITY OF SOFIA   (Bulgaria)

^d TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Adsorption complexes in zeolites; Convergence study; Density functional calculations; Embedded cluster approach; QM MM

Indexed keywords

EID: 69949141234     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.07.006     Document Type: Article

References (57)

1. Maseras F., and Morokuma K. J. Comput. Chem. 16 (1995) 1170
2. Nasluzov V.A., Rivanenkov V.V., Gordienko A.B., Neyman K.M., Birkenheuer U., and Rösch N. J. Chem. Phys. 115 (2001) 8157
3. Sulimov V.B., Sushko P.V., Edwards A.H., Shluger A.L., and Stoneham A.M. Phys. Rev. B 66 (2002) 024108
4. Sierka M., and Sauer J. J. Comput. Chem. 21 (2000) 1470
5. Sierka M., and Sauer J. Faraday Discuss. 106 (1997) 41
6. Waller M.P., Bühl M., Geethalakshmi K.R., Wang D., and Thiel W. Chem. Eur. J. 13 (2007) 4723
7. Nasluzov V.A., Ivanova E.A., Shor A.M., Vayssilov G.N., Birkenheuer U., and Rösch N. J. Phys. Chem. B 107 (2003) 2228
8. Ivanova Shor E.A., Shor A.M., Nasluzov V.A., Vayssilov G.N., and Rösch N. J. Chem. Theory Comput. 1 (2005) 459
9. Shor A.M., Ivanova Shor E.A., Nasluzov V.A., Vayssilov G.N., and Rösch N. J. Chem. Theory Comput. 3 (2007) 2290
10. Deka R.C., Ivanova Shor E.A., Shor A.M., Nasluzov V.A., Vayssilov G.N., and Rösch N. J. Phys. Chem. B 109 (2005) 24304
11. Ivanova Shor E.A., Nasluzov V.A., Shor A.M., Vayssilov G.N., and Rösch N. J. Phys. Chem. C 111 (2007) 12340
12. Sauer J., Horn H., Haser M., and Ahlrichs R. Chem. Phys. Lett. 173 (1990) 26
13. McCarthy T.J., Lei G.-D., and Sachtler W.M.H. J. Catal. 159 (1996) 90
14. Zhao A., Jentoft R.E., and Gates B.C. J. Catal. 169 (1997) 263
15. The recent covEPE parametrization (Ref. [9]) affords a more flexible basis set for O* pseudoatoms than the original covEPE variant (Refs. [7,8]).
16. 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.B. Gordienko, S. Majumder, N. Rösch, ParaGauss version 3.0, Technische Universität München, 2004.
17. Belling T., Grauschopf T., Krüger S., Mayer M., Nörtemann F., Staufer M., Zenger C., and Rösch N. In: Bungartz H.-J., Durst F., and Zenger C. (Eds). High Performance Scientific and Engineering Computing. Lecture Notes in Computational Science and Engineering vol. 8 (1999), Springer, Heidelberg 441
18. Dunlap B.I., and Rösch N. Adv. Quantum Chem. 21 (1990) 317
19. Becke A.D. Phys. Rev. A 38 (1988) 3098
20. Perdew J.P. Phys. Rev. B 33 (1986) 8822
21. Perdew J.P. Phys. Rev. B 34 (1986) 7406
22. Häberlen O.D., and Rösch N. Chem. Phys. Lett. 199 (1992) 491
23. Häberlen O.D., and Rösch N. J. Phys. Chem. 97 (1993) 4970
24. Rösch N., Matveev A., Nasluzov V.A., Neyman K.M., Moskaleva L.V., and Krüger S. Relativistic Electronic Structure Theory - Applications. In: Schwerdtfeger P. (Ed). Theoretical and Computational Chemistry Series vol. 14 (2004), Elsevier, Amsterdam 656
25. Matveev A.V., and Rösch N. J. Chem. Phys. 128 (2008) 244102
26. F. B. van Duijnevelt, IBM Research Report No. RJ 1971, p. 945.
27. In: Huzinaga S. (Ed). Gaussian Basis Sets for Molecular Calculations (1984), Elsevier, Amsterdam
28. Veillard A. Theor. Chim. Acta 12 (1968) 405
29. Bär M.R., and Sauer J. Chem. Phys. Lett. 226 (1994) 405
30. Gropen O. J. Comput. Chem. 8 (1987) 982
31. Vayssilov G.N., Gates B.C., and Rösch N. Angew. Chem., Int. Ed. Eng. 42 (2003) 1391
32. Vayssilov G.N., and Rösch N. J. Phys. Chem. B 108 (2004) 180
33. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
34. Hriljac J.A., Eddy M.M., Cheetham A.K., Donohue J.A., and Ray G.J. J. Solid State Chem. 106 (1993) 66
35. Engdahl A., and Nelander B. J. Mol. Struct. 193 (1989) 101
36. van Bokhoven J.A., van der Eerden A.M.J., and Prins R. J. Am. Chem. Soc. 126 (2004) 4506
37. Joyner R.W., Smith A.D., Stockenhuber M., and van den Berg M.W.E. Phys. Chem. Chem. Phys. 6 (2004) 5435
38. Beck K., Pfeifer H., and Staudte B. Micropor. Mater. 2 (1993) 1
39. Anderson M.W., and Klinowski J. Zeolites 6 (1986) 455
40. Mihaleva V.V., van Santen R.A., and Jansen A.P.J. J. Chem. Phys. 119 (2003) 13053
41. Krossner M., and Sauer J. J. Phys. Chem. 100 (1996) 6199
42. Sherwood P., de Vries A.H., Collins S.J., Greatbanks S.P., Burton N.A., Vincent M.A., and Hillier I.H. Faraday Discuss. 106 (1997) 79
43. Pelmenschikov A.G., and van Santen R.A. J. Phys. Chem. 97 (1993) 10678
44. Wakabayashi F., Kondo J.N., Domen K., and Hirose C. J. Phys. Chem. 100 (1996) 1442
45. Jentys A., Warecka G., Derewinski M., and Lercher J. J. Phys. Chem. 93 (1989) 4837
46. Zygmunt S.A., Curtiss L.A., Iton L.E., and Erhardt M.K. J. Phys. Chem. 100 (1996) 6663
47. Kondo J.N., Iizuka M., and Domen K. Langmuir 13 (1997) 747
48. Demunch Th., Benco L., Hafner J., and Toulhoat H. Int. J. Quantum Chem. 84 (2001) 110
49. Solans-Monfort X., Sodupe M., Branchadell V., Sauer J., Orlando R., and Ugliengo P. J. Phys. Chem. B 109 (2005) 3539
50. Tuma Ch., and Sauer J. Chem. Phys. Lett. 287 (2004) 388
51. Weber W.A., and Gates B.C. J. Phys. Chem. B 101 (1997) 10423
52. Vayssilov G.N., and Rösch N. Phys. Chem. Chem. Phys. 7 (2005) 4019
53. Petrova G.P., Vayssilov G.N., and Rösch N. Chem. Phys. Lett. 444 (2007) 215
54. Chirlian L.E., and Francl M.M. J. Comput. Chem. 8 (1987) 894
55. Breneman C.M., and Wibery K.B. J. Comput. Chem. 11 (1990) 361
56. Guzman J., and Gates B.C. Dalton Trans. (2003) 3303
57. Pyykkö P. Chem. Rev. 88 (1988) 563