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Volumn 109, Issue 3, 1998, Pages 895-905

Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000002708     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476630     Document Type: Article
Times cited : (345)

References (57)
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    • Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, electronic mail
    • Amsterdam Density Functional (ADF), Release 2.0.4, Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, electronic mail: http://tc.chem.vu.nl/SCM/
    • Amsterdam Density Functional (ADF), Release 2.0.4, Theoretical Chemistry
  • 8
    • 22244476734 scopus 로고    scopus 로고
    • Qṡs]. The first term is the Fermi-contact term. It has a relatively large effect on NMR shifts. The second term is referred to by Nakatsuji (Ref. 9) as the spin-dipolar term. As Nakatsuji has shown, it has a relatively small effect on the NMR shifts.
    • Qṡ s]. The first term is the Fermi-contact term. It has a relatively large effect on NMR shifts. The second term is referred to by Nakatsuji (Ref. 9) as the spin-dipolar term. As Nakatsuji has shown, it has a relatively small effect on the NMR shifts.
  • 14
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    • (1)
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    • E. J. Baerends, PhD. Thesis, Free University, Amsterdam, 1973;
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    • Baerends, E.J.1
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    • Te Velde, G.1
  • 39
    • 0042914531 scopus 로고
    • in edited by F. G. A. Stone and R. West Academic, New York
    • (a) J. E. Ellis, in Advances in Organometallic Chemistry, edited by F. G. A. Stone and R. West (Academic, New York, 1990), Vol. 31, p. 1;
    • (1990) Advances in Organometallic Chemistry , vol.31 , pp. 1
    • Ellis, J.E.1
  • 46
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    • in edited by G. A. Webb Academic, New York 108
    • D. B. Chesnut, in Annual Reports on NMR Spectroscopy, edited by G. A. Webb (Academic, New York, 1994), Vol. 29, pp. 96, 108.
    • (1994) Annual Reports on NMR Spectroscopy , vol.29 , pp. 96
    • Chesnut, D.B.1
  • 56
    • 22244437584 scopus 로고    scopus 로고
    • Ph.D. thesis, Free University, Amsterdam
    • E. van Lenthe, Ph.D. thesis, Free University, Amsterdam, 1996.
    • (1996)
    • Van Lenthe, E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.