메뉴 건너뛰기




Volumn 123, Issue 17, 2005, Pages

Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules

Author keywords

[No Author keywords available]

Indexed keywords

FREE ELECTRONS; NITROXIDE RADICALS; PARAMAGNETIC MOLECULES; SPIN-ORBIT EFFECTS;

EID: 27644560103     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2079947     Document Type: Article
Times cited : (50)

References (49)
  • 22
    • 27644468283 scopus 로고    scopus 로고
    • Gaussian, Inc., Wallingford
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, revision B.02 (Gaussian, Inc., Wallingford, 2004).
    • (2004)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 29
    • 27644527370 scopus 로고    scopus 로고
    • Stockholms Universitet, Stockholm
    • B. Schimmelpfennig, Atomic Spin-Orbit Mean-Field Integral (AMFI) program (Stockholms Universitet, Stockholm, 1996).
    • (1996)
    • Schimmelpfennig, B.1
  • 32
    • 5944261746 scopus 로고
    • 0163-1829 10.1103/PhysRevB.33.8822
    • J. P. Perdew, Phys. Rev. B 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986); A. D. Becke, Phys. Rev. A 38, 3098 (1988).
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 33
    • 4243553426 scopus 로고
    • J. P. Perdew, Phys. Rev. B 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986); A. D. Becke, Phys. Rev. A 38, 3098 (1988).
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 37
    • 84856127037 scopus 로고    scopus 로고
    • K. Fægri, Jr. (private communication); see also http://folk.uio.no/knutf/bases/one/
    • Fægri Jr., K.1
  • 38
    • 84856127036 scopus 로고    scopus 로고
    • K. Fægri, Jr. (private communication); see also http://folk.uio.no/knutf/bases/one/
  • 40
    • 33645898818 scopus 로고
    • 0163-1829 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13244 45, 13244 (1992); J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 42
    • 0000189651 scopus 로고
    • 0021-9606 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993); P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 44
    • 4243943295 scopus 로고    scopus 로고
    • 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1386 (E) (1997).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 45
    • 4944232881 scopus 로고    scopus 로고
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1386 (E) (1997).
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1386
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.