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Volumn 134, Issue 3, 2011, Pages

NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach

Author keywords

[No Author keywords available]

Indexed keywords

HARTREE-FOCK APPROACH; LINEAR MOLECULES; LINEAR RESPONSE; NUCLEAR MAGNETIC SHIELDINGS; NUMERICAL EXAMPLE; SHIELDING TENSORS; SMALL COMPONENTS; SPIN-ORBIT EFFECTS; TENSOR COMPONENTS; ZEEMAN CONTRIBUTION;

EID: 79551646887     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3528717     Document Type: Article
Times cited : (10)

References (26)
  • 2
    • 42649116745 scopus 로고    scopus 로고
    • Ab initio calculations of NMR chemical shifts
    • DOI 10.1063/1.2816784
    • L. B. Casablanca and A. C. de Dios, J. Chem. Phys. 128, 52201 (2008). 10.1063/1.2816784 (Pubitemid 351598407)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.5 , pp. 052201
    • Casabianca, L.B.1    De Dios, A.C.2
  • 3
    • 18644361868 scopus 로고    scopus 로고
    • Leading-order relativistic effects on nuclear magnetic resonance shielding tensors
    • DOI 10.1063/1.1861872, 114107
    • P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 122, 4107 (2005); 10.1063/1.1861872 (Pubitemid 40661743)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.11 , pp. 1-8
    • Manninen, P.1    Ruud, K.2    Lantto, P.3    Vaara, J.4
  • 6
    • 32044457515 scopus 로고    scopus 로고
    • Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties
    • DOI 10.1063/1.2162541, 054103
    • D. G. Zaccari, M. C. Ruiz de Aza, J. I. Melo, and C. G. Giribet, J. Chem. Phys. 124, 54103 (2006). 10.1063/1.2162541 (Pubitemid 43202666)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.5 , pp. 1-13
    • Zaccari, D.G.1    De Azua, M.C.R.2    Melo, J.I.3    Giribet, C.G.4
  • 9
    • 34548391921 scopus 로고    scopus 로고
    • Xe129 chemical shift by the perturbational relativistic method: Xenon fluorides
    • DOI 10.1063/1.2759205
    • P. Lantto and J. Vaara, J. Chem. Phys. 127, 084312 (2007). 10.1063/1.2759205 (Pubitemid 47352525)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.8 , pp. 084312
    • Lantto, P.1    Vaara, J.2
  • 10
    • 22944446085 scopus 로고    scopus 로고
    • Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
    • DOI 10.1063/1.1845391, 064103
    • S. S. Gmez, J. I. Melo, R. H. Romero, G. A. Aucar, and M. C. Ruiz de Aza, J. Chem. Phys. 122, 064103 (2005). 10.1063/1.1845391 (Pubitemid 41042252)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.6 , pp. 1-7
    • Gomez, S.S.1    Melo, J.I.2    Romero, R.H.3    Aucar, G.A.4    De Azua, M.R.5
  • 15
    • 0035878896 scopus 로고    scopus 로고
    • 2, NH, O, S): Ab initio calculations using optimized contracted basis sets
    • DOI 10.1063/1.1379331
    • P. F. Provasi, G. A. Aucar, and S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001). 10.1063/1.1379331 (Pubitemid 32699317)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.3 , pp. 1324-1334
    • Provasi, P.F.1    Aucar, G.A.2    Sauer, S.P.A.3
  • 16
    • 0032221823 scopus 로고    scopus 로고
    • 10.1007/s002140050017
    • K. G. Dyall, Theor. Chem. Acc. 99, 366 (1998). 10.1007/s002140050017
    • (1998) Theor. Chem. Acc. , vol.99 , pp. 366
    • Dyall, K.G.1
  • 21
    • 33746889102 scopus 로고    scopus 로고
    • 6
    • DOI 10.1016/j.cplett.2006.06.099, PII S0009261406009687
    • A. Antuek, M. Pecul, and J. Sadlej, Chem. Phys. Lett. 427, 281 (2006). 10.1016/j.cplett.2006.06.099 (Pubitemid 44189327)
    • (2006) Chemical Physics Letters , vol.427 , Issue.4-6 , pp. 281-288
    • Antusek, A.1    Pecul, M.2    Sadlej, J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.