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Volumn 13, Issue 2, 2011, Pages 619-627

51V NMR parameters of VOCl3: Static and dynamic density functional study from the gas phase to the bulk

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EID: 84857075182     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0cp01176b     Document Type: Article
Times cited : (19)

References (73)
  • 29
    • 33750559983 scopus 로고    scopus 로고
    • Larger values for the fictitious mass and the time step have been used in ref. 12; we reverted to these smaller and "safer" values following indications that a too large fictitious mass can lead to errors in the forces, see
    • S. Grimme J. Comput. Chem. 2006 27 1787
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787
    • Grimme, S.1
  • 33
    • 84893221259 scopus 로고    scopus 로고
    • CPMD Version 3.13.1, Copyright IBM Corp. 1990-2008, Copyright MPI für Festkörperforschung Stuttgart 1997-2001
    • CPMD Version 3.13.1, Copyright IBM Corp. 1990-2008, Copyright MPI für Festkörperforschung Stuttgart 1997-2001
  • 68
    • 62549136970 scopus 로고    scopus 로고
    • Early measurements gave an upper limit of 0.2 for this quantity
    • J. N. Dumez C. J. Pickard J. Chem. Phys. 2009 130 104701
    • (2009) J. Chem. Phys. , vol.130 , pp. 104701
    • Dumez, J.N.1    Pickard, C.J.2
  • 72
    • 0004152486 scopus 로고    scopus 로고
    • -1 for liquid argon, benzene and water, as cited in, The Royal Society of Chemistry, Cambridge, UK, 2nd edn, This number corresponds to the integral of the V-V pair correlation function in Fig. 3a up to r = 8 * The 0.6 pm compression of the V-Cl bonds should account for a shielding of Δδ = -21 ppm, according to the shielding/bond-length derivative reported in
    • -1 for liquid argon, benzene and water, as cited in F. Franks, Water, a matrix of life, The Royal Society of Chemistry, Cambridge, UK, 2nd edn, 2000
    • (2000) Water, A Matrix of Life
    • Franks, F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.