Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 101, 2003 - Issue 13
49
Views
18
CrossRef citations to date
0
Altmetric
Original Articles

Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60

, &
Pages 1997-2002 | Received 13 Sep 2002, Accepted 20 Nov 2002, Published online: 18 Nov 2009

References

  • Kroto , H. W. , Heath , J. R. , O'Brien , S. C. , Curl , R. F. and Smalley , R. E. 1985 . Nature , 318 : 162
  • Taylor , R. , Hare , J. P. , Absulsada , A. K. and Kroto , H. W. 1990 . J. chem. Soc., Chem. Commun. , 1423
  • Ajie , H. , Alvarez , M. M. , Anz , S. J. , Beck , R. D. , Diederich , F. , Fostiropoulos , K. , Huffman , D. R. , Krätschmer , W. , Rubin , Y. , Schriver , K. E. , Sensharma , D. and Whetten , R. L. 1990 . J. phys. Chem. , 94 : 8630
  • Cioslowski , J. 1995 . Electronic Structure Calculations on Fullerenes and Their Derivatives Oxford : Oxford University Press .
  • Scott , L. T. , Boorum , M. M. , McMahon , B. J. , Hagen , S. , Mack , J. , Blank , J. , Wedgner , H. and de Meijere , A. 2002 . Science , 295 : 1500
  • Becke , A. D. 1993 . J. chem. Phys. , 98 : 5648
  • Stephens , P. J. , Devlin , F. J. , Chabalowski , C. F. and Frisch , M. J. 1994 . J. phys. Chem. , 98 : 11 623
  • Ramsey , N. F. 1953 . Phys. Rev. , 91 : 303
  • Kowalewski , J. , Roos , B. , Siegbahn , P. and Vestin , R. 1974 . Chem. Phys. , 3 : 70
  • Malkina , O. L. , Salahub , D. R. and Malkin , V. G. 1996 . J. chem. Phys. , 105 : 8793
  • Peralta , J. E. , Barone , V. , de Azua , M. C. R. and Contreras , R. H. 2001 . Molec. Phys. , 99 : 655
  • Sychrovský , V. , Gräfenstein , J. and Cremer , D. 2000 . J. chem. Phys. , 113 : 3530
  • Helgaker , T. , Watson , M. and Handy , N. C. 2000 . J. chem. Phys. , 113 : 9402
  • Helgaker , T. , Jensen , H. J. Aa. , J⊘rgensen , P. , Olsen , J. , Ruud , K. , Ågren , H. , Auer , A. A. , Bak , K. L. , Bakken , V. , Christiansen , O. , Coriani , S. , Dahle , P. , Dalskov , E. K. , Enevoldsen , T. , Fernandez , B. , Hättig , C. , Hald , K. , Halkier , A. , Heiberg , H. , Hettema , H. , Jonsson , D. , Kirpekar , S. , Kobayashi , R. , Koch , H. , Mikkelsen , K. V. , Norman , P. , Packer , M. J. , Pedersen , T. B. , Ruden , T. A. , Sanchez , A. , Saue , T. , Sauer , S. P. A. , Schimmelpfennig , B. , Sylvester-Hvid , K. O. , Taylor , P. R. and Vahtras , O. 2001 . Dalton, an ab initio electronic structure program, Release 1.2. See http://www.kjemi.uio.no/software/dalton/dalton.html.
  • Helgaker , T. , Jaszuński , M. and Ruud , K. 1999 . Chem. Rev. , 99 : 293
  • Olsen , J. and J⊘rgensen , P. 1985 . J. chem. Phys. , 82 : 3235
  • Vahtras , O. , Ågren , H. , J⊘rgensen , P. , Jensen , H. J. Aa. , Padkjaer , S. B. and Helgaker , T. 1992 . J. chem. Phys. , 96 : 6120
  • Lantto , P. , Vaara , J. and Helgaker , T. 2002 . J. chem. Phys. , 117 : 5998
  • Norman , P. , Luo , Y. , Jonsson , D. and Ågren , H. 1997 . J. chem. Phys. , 106 : 8788
  • Huzinaga , S. 1971 . Approximate atomic functions, technical report Edmonton : University of Alberta .
  • van Wüllen , C . 1992 . Die Berechnung magnetischer Eigenschaften unter Berücksichtung der Elektronkorrelation: Die Multikonfigurations-Verallgemeinerung der IGLO-Methode PhD thesis, Ruhr-Universität Bochum, Germany
  • Helgaker , T. , Jaszuński , M. , Ruud , K. and Górska , A. 1998 . Theor. Chim. Acta , 99 : 175
  • Lutnæs , O. B . 2002 . Beregninger av indirekte NMR spinn-spinnkoblingskonstanter med tetthetsfunksjonalteori master thesis, University of Oslo
  • Powell , W. H. , Cozzi , F. , Moss , G. P. , Thilgen , C. , Hwu , R. J. and Yerin , A. 2002 . Pure appl. Chem. , 74 : 629
  • Kaski , J. , Vaara , J. and Jokisaari , J. 1996 . J. Am. chem. Soc. , 118 : 8879

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.