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Volumn 112, Issue 15, 2000, Pages 6779-6786

Modeling proton mobility in acidic zeolite clusters. I. Convergence of transition state parameters from quantum chemistry

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EID: 0000413238     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481253     Document Type: Article
Times cited : (32)

References (66)
  • 1
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    • edited by G. Olhmann, J. C. Vedrine, and P. A. Jacobs Elsevier, Amsterdam
    • J. Weitkamp, in Catalysis and Adsorption by Zeolites, edited by G. Olhmann, J. C. Vedrine, and P. A. Jacobs (Elsevier, Amsterdam, 1991), p. 21.
    • (1991) Catalysis and Adsorption by Zeolites , pp. 21
    • Weitkamp, J.1
  • 2
    • 1642373806 scopus 로고
    • and references therein
    • A. Corma, Chem. Rev. 95, 559 (1995), and references therein.
    • (1995) Chem. Rev. , vol.95 , pp. 559
    • Corma, A.1
  • 6
    • 4244155175 scopus 로고
    • and references therein
    • J. Saner, Chem. Rev. 98, 199 (1989), and references therein.
    • (1989) Chem. Rev. , vol.98 , pp. 199
    • Saner, J.1
  • 17
    • 0041411367 scopus 로고    scopus 로고
    • ACS Symposium Series, edited by D. G. Truhlar and K. Morokuma ACS, Washington, Chap. 28
    • J. Sauer, M. Sierka, and F. Haase, in Transition State Modeling for Catalysis, No. 721 in ACS Symposium Series, edited by D. G. Truhlar and K. Morokuma (ACS, Washington, 1999). Chap. 28, pp. 358-367.
    • (1999) Transition State Modeling for Catalysis , vol.721 , pp. 358-367
    • Sauer, J.1    Sierka, M.2    Haase, F.3
  • 27
    • 0042399964 scopus 로고    scopus 로고
    • note
    • The Si-O(1)-Al-O(4)-Si distance in H-Y is reported in Ref. 28 to be 5.94 Å. We choose 5.8 Å and 6.0 Å to bracket the experimentally determined distance.
  • 50
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian, Inc., Carnegie Office Park, Bldg. 6, Pittsburgh, PA 15106
    • GAUSSIAN98 User's Reference, 2nd ed. (Gaussian, Inc., Carnegie Office Park, Bldg. 6, Pittsburgh, PA 15106, 1999).
    • (1999) GAUSSIAN98 User's Reference, 2nd Ed.
  • 55
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    • private communication
    • P. Jeffrey Hay (private communication).
    • Jeffrey Hay, P.1
  • 57
    • 0004073321 scopus 로고
    • PSITECH, Inc., Watkinsville, GA
    • C. L. Janssen, et al., PSI 2.0.8 (PSITECH, Inc., Watkinsville, GA, 1995).
    • (1995) PSI 2.0.8
    • Janssen, C.L.1


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