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Volumn 108, Issue 16, 1998, Pages 6722-6738

A point-charge model for the nuclear quadrupole moment: Coupled-cluster, Dirac-Fock, Douglas-Kroll, and nonrelativistic Hartree-Fock calculations for the Cu and F electric field gradients in CuF

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Indexed keywords


EID: 0000626677     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476088     Document Type: Article
Times cited : (84)

References (73)
  • 6
    • 0003895107 scopus 로고
    • Report HUKI 1-92, Department of Chemistry, University of Helsinki
    • P. Pyykkö and J. Li, Nuclear Quadrupole Moments, Report HUKI 1-92, Department of Chemistry, University of Helsinki, 1992.
    • (1992) Nuclear Quadrupole Moments
    • Pyykkö, P.1    Li, J.2
  • 37
    • 85034289109 scopus 로고    scopus 로고
    • personal communication at the REHE conference in Granada
    • A. J. Sadlej (personal communication at the REHE conference in Granada, 1997).
    • (1997)
    • Sadlej, A.J.1
  • 57
    • 85034292016 scopus 로고    scopus 로고
    • T. J. Lee, J. E. Rice, and A. P. Rendell, NASA Ames Research Center, Moffet Field, California
    • T. J. Lee, J. E. Rice, and A. P. Rendell, NASA Ames Research Center, Moffet Field, California.
  • 70
    • 85034282168 scopus 로고    scopus 로고
    • note
    • Two opposite point charges with ζ=0, ±1, ±2, ±3 and ±4 a.u. at a distance of ±1000 a.u. from the center of mass in CuF were chosen. This gives an accuracy of at least two digits after the decimal point.
  • 71
    • 0007136498 scopus 로고    scopus 로고
    • Developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information
    • The Extensible Computational Chemistry Environment Basis Set Database, Version 1.0. Developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
    • The Extensible Computational Chemistry Environment Basis Set Database, Version 1.0


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.