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Volumn 5, Issue 6, 2009, Pages 1449-1453

On ion and molecular polarization of halides in water

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Indexed keywords


EID: 67650090434     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct900096n     Document Type: Article
Times cited : (78)

References (52)
  • 1
    • 67650050660 scopus 로고    scopus 로고
    • J. Chem. Theory Comput. has recently devoted a special issue (2007, 3 p 1877) on polarization highlighting that new and sophisticated polarizable force fields are required to provide more quantitative and converged results.
    • J. Chem. Theory Comput. has recently devoted a special issue (2007, vol. 3 p 1877) on polarization highlighting that new and sophisticated polarizable force fields are required to provide more quantitative and converged results.
  • 21
    • 67650028117 scopus 로고    scopus 로고
    • It is still debated if DFT methods should be considered ab initio, considering that the development of functionals requires the use of parameters. Since the number of parameters is low (compared to other semiempirical methods), and since the quality of results is comparable to wavefunction based methods, we prefer to classify DFT as an ab initio technique.
    • It is still debated if DFT methods should be considered ab initio, considering that the development of functionals requires the use of parameters. Since the number of parameters is low (compared to other semiempirical methods), and since the quality of results is comparable to wavefunction based methods, we prefer to classify DFT as an ab initio technique.
  • 31
    • 67650042105 scopus 로고    scopus 로고
    • CPMD version 3.11, Copyright IBM Corp. 1990-2006, MPI für Festköorperforschung Stuttgart 1997-2001. For downloads see, accessed Apr 1, 2009
    • CPMD version 3.11, Copyright IBM Corp. 1990-2006, MPI für Festköorperforschung Stuttgart 1997-2001. For downloads see http://www.cpmd.org (accessed Apr 1, 2009).
  • 34
    • 67650048234 scopus 로고    scopus 로고
    • Chun Lin, private communication
    • Dr. I.-Chun Lin, private communication.
    • Dr, I.1
  • 42
    • 18344379950 scopus 로고    scopus 로고
    • Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308. erratum: Phys. Rev. Lett. 1999, 82, 5415.
    • Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308. erratum: Phys. Rev. Lett. 1999, 82, 5415.
  • 43
    • 67650051425 scopus 로고    scopus 로고
    • r; for the most recent estimates of their value, check ref 50.
    • r; for the most recent estimates of their value, check ref 50.
  • 45
    • 67650048233 scopus 로고    scopus 로고
    • This value is also in good agreement with recent accurate experimental results (see ref 46) according to which uμ, 2.9 ± 0.6 D. Though, on the one hand it should be noted that a direct measurement of the dipole moment of liquid water does not exist, the best estimate being based on the analysis of the X-ray structure; on the other hand, the method employed here allows to compute the static dipole moment neglecting the dynamical contributions. For a thorough explanation of this issue we refer to ref 47
    • This value is also in good agreement with recent accurate experimental results (see ref 46) according to which uμ = 2.9 ± 0.6 D. Though, on the one hand it should be noted that a direct measurement of the dipole moment of liquid water does not exist, the best estimate being based on the analysis of the X-ray structure; on the other hand, the method employed here allows to compute the static dipole moment neglecting the dynamical contributions. For a thorough explanation of this issue we refer to ref 47.
  • 49
    • 65249093814 scopus 로고    scopus 로고
    • Wick, C. D.; Xantheas, S. S. J. Phys. Chem. B 2009, 113, 41414146.
    • Wick, C. D.; Xantheas, S. S. J. Phys. Chem. B 2009, 113, 41414146.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.