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Volumn 107, Issue 16, 1997, Pages 6470-6478

129Xe adsorbed in AlPO4-11 molecular sieve: Molecular dynamics simulation of adsorbate dynamics and NMR chemical shift

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EID: 0000022450     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475135     Document Type: Article
Times cited : (23)

References (61)
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    • submitted for publication
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    • Ph.D. Thesis Technische Universiteit Delft
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  • 41
    • 3943076984 scopus 로고    scopus 로고
    • note
    • Equation (3) predicts the same δ for environments that are equally dense but have different order or phase. The expansion in powers of ρ is in principle incorrect. Instead, the series should be expanded in terms of n-body correlation functions. The term linear in density in Eq. (3) retains its form in the more accurate formulation, however.
  • 42
    • 3943103865 scopus 로고    scopus 로고
    • note
    • p(O) = 0.0584] primitives, giving the total sets of (6s2p)for hydrogen and (11s7p2d) for oxygen. The counterpoise correction (Ref. 56) of the basis set superposition error was applied for each point.
  • 51
    • 33645898818 scopus 로고
    • J. P. Perdew J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). J. P. Perdew and Y. Wang, ibid. 45, 13 244 (1992).
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    • note
    • The basis sets used were simpler than the present ones, but the obtained binary shielding functions behaved qualitatively very similarly to the present ones The main reason for the deviation of the results of the NaA simulation reported in Ref. 22 from the experiment could, after publication, be traced back to a defective Xe-Na interaction potential file used, and not to the chemical shift functions.
  • 54
    • 3943083880 scopus 로고    scopus 로고
    • Please refer to the web page http://www.student.oulu.fi/≃jkantola/ alpo.html. Except animations of the effective potential barrier, some additional figures can be downloaded as high-resolution PostScript files from this address.
  • 57
    • 3943085337 scopus 로고    scopus 로고
    • note
    • While the situation denoted by nXe/o is well defined for our simulated system, it is not feasible to directly compare the calculated chemical shifts with experimental data, expressed as a function of average loading/unit cell. The present canonical simulation cannot provide the necessary information of the distribution of the adsorbates among different channels.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.