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Volumn 122, Issue 1, 2000, Pages 123-129

NMR chemical shifts of ice and liquid water: The effects of condensation

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; ICE; OXYGEN; WATER;

EID: 0034639448     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja991961k     Document Type: Article
Times cited : (112)

References (57)
  • 23
    • 0000572756 scopus 로고
    • The IGLO-Method: Ab initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities
    • Diehl, P., Ed.; Springer-Verlag: New York
    • Kutzelnigg, W.; Fleischer, U.; Schindler, M. The IGLO-Method: Ab initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities. In NMR basic principles and progress; Diehl, P., Ed.; Springer-Verlag: New York, 1990; Vol. 23, p 167.
    • (1990) NMR Basic Principles and Progress , vol.23 , pp. 167
    • Kutzelnigg, W.1    Fleischer, U.2    Schindler, M.3
  • 27
    • 12944336007 scopus 로고    scopus 로고
    • private communication
    • Hamann, D. R., private communication, 1997.
    • (1997)
    • Hamann, D.R.1
  • 29
    • 12944274222 scopus 로고    scopus 로고
    • note
    • When computed with a fully converged basis set, the relaxed molecular geometries are very similar for the PBE and the BLYP functionals, as shown in ref 3. Using the PBE relaxed molecule as a reference for the BLYP-generated liquid geometries gives rise to an error of only 0.05 ppm in the proton shift.
  • 32
    • 12944333870 scopus 로고    scopus 로고
    • note
    • e(H) = 21.0 ppm. Due to its larger absolute value, the oxygen shielding is more sensitive to the reference configuration and changes by -2.9 ppm when going from the GGA-relaxed to the experimental equilibrium geometry.
  • 33
    • 12944296128 scopus 로고    scopus 로고
    • note
    • e(H), and for oxygen, the deviation is on the order of 0.6 ppm.
  • 35
    • 12944304754 scopus 로고    scopus 로고
    • note
    • In our calculations for the liquid phase, we automatically include the classical part of the rovibrational corrections. For ice, we assume that they are of similar magnitude to those in the gas phase and can hence be neglected.
  • 39
    • 12944335934 scopus 로고    scopus 로고
    • private communication
    • Mehring, M., private communication, 1997.
    • (1997)
    • Mehring, M.1
  • 50
    • 12944313572 scopus 로고    scopus 로고
    • note
    • 3.
  • 52
    • 12944294502 scopus 로고    scopus 로고
    • note
    • Notice that the chemical shift of the central H in an isolated pentamer changes by ∼1 ppm when the pentamer is embedded in the liquid. Therefore, the fit performed for the liquid samples is not transferable to isolated pentamer clusters. However, the quality of the fit on liquid water, and its transferability to ice and supercritical water, indicate that in the condensed phases, the effect of the molecules beyond the first coordination shell is well described by a function of the pentamer geometry only.
  • 56
    • 12944296127 scopus 로고    scopus 로고
    • note
    • 3/mol for water in the gas phase. We do not trust this number, since it is reported to be taken from refs 53 and 54, which, upon closer examination, do not report measurements on water in the gas phase.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.