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Volumn 127, Issue 23, 2007, Pages

Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: Chemical shifts and nuclear quadrupole couplings in HXeCCH

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRIC PROPERTIES; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY;

EID: 37549027581     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2805389     Document Type: Article
Times cited : (36)

References (67)
  • 6
    • 0037462110 scopus 로고    scopus 로고
    • L. Khriachtchev, H. Tanskanen, J. Lundell, M. Pettersson, H. Kiljunen, and M. Räsänen, J. Am. Chem. Soc. 0002-7863 10.1021/ja034485d 125, 4696 (2003); V. I. Feldman, F. F. Sukhov, A. Y. Orlov, and I. V. Tyulpina, J. Am. Chem. Soc. 125, 4698 (2003).
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 4698
    • Feldman, V.I.1    Sukhov, F.F.2    Orlov, A.Y.3    Tyulpina, I.V.4
  • 11
    • 9744248329 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1799611
    • H. Tanskanen, L. Khriachtchev, J. Lundell, and M. Räsänen, J. Chem. Phys. 0021-9606 10.1063/1.1799611 121, 8291 (2004); H. Tanskanen, L. Khriachtchev, J. Lundell, and M. Räsänen, J. Chem. Phys. 125, 074501 (2006).
    • (2004) J. Chem. Phys. , vol.121 , pp. 8291
    • Tanskanen, H.1    Khriachtchev, L.2    Lundell, J.3    Räsänen, M.4
  • 18
    • 0042012774 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1586912
    • P. Manninen, P. Lantto, J. Vaara, and K. Ruud, J. Chem. Phys. 0021-9606 10.1063/1.1586912 119, 2623 (2003); P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 0021-9606 10.1063/1.1861872 122, 114107 (2005); P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 124, 149901(E) (2006).
    • (2003) J. Chem. Phys. , vol.119 , pp. 2623
    • Manninen, P.1    Lantto, P.2    Vaara, J.3    Ruud, K.4
  • 19
    • 18644361868 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1861872
    • P. Manninen, P. Lantto, J. Vaara, and K. Ruud, J. Chem. Phys. 0021-9606 10.1063/1.1586912 119, 2623 (2003); P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 0021-9606 10.1063/1.1861872 122, 114107 (2005); P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 124, 149901(E) (2006).
    • (2005) J. Chem. Phys. , vol.122 , pp. 114107
    • Manninen, P.1    Ruud, K.2    Lantto, P.3    Vaara, J.4
  • 20
    • 18644361868 scopus 로고    scopus 로고
    • P. Manninen, P. Lantto, J. Vaara, and K. Ruud, J. Chem. Phys. 0021-9606 10.1063/1.1586912 119, 2623 (2003); P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 0021-9606 10.1063/1.1861872 122, 114107 (2005); P. Manninen, K. Ruud, P. Lantto, and J. Vaara, J. Chem. Phys. 124, 149901(E) (2006).
    • (2006) J. Chem. Phys. , vol.124
    • Manninen, P.1    Ruud, K.2    Lantto, P.3    Vaara, J.4
  • 26
    • 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
  • 27
    • 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
  • 34
    • 84988119478 scopus 로고    scopus 로고
    • K. Fgri, Jr. and J. Almlöf, J. Comput. Chem. 7, 396 (1986); See also http://folk.uio.no/knutf/bases/one for an electronic version.
    • (1986) J. Comput. Chem. , vol.7 , pp. 396
    • Fgri Jr., K.1    Almlöf, J.2
  • 35
    • 84988119478 scopus 로고    scopus 로고
    • K. Fgri, Jr. and J. Almlöf, J. Comput. Chem. 7, 396 (1986); See also http://folk.uio.no/knutf/bases/one for an electronic version.
  • 36
    • 0004142379 scopus 로고
    • University of Alberta Press, Edmonton
    • S. Huzinaga, Approximate Atomic Functions (University of Alberta Press, Edmonton, 1971); W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR Basic Principles and Progress, edited by, P. Diehl, E. Fluck, H. Günther, R. Kosfeld, and, J. Seelig, (Springer-Verlag, Berlin, 1990), Vol. 23.
    • (1971) Approximate Atomic Functions
    • Huzinaga, S.1
  • 37
    • 0004165142 scopus 로고
    • edited by P.Diehl, E.Fluck, H.Günther, R.Kosfeld, and J.Seelig (Springer-Verlag, Berlin
    • S. Huzinaga, Approximate Atomic Functions (University of Alberta Press, Edmonton, 1971); W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR Basic Principles and Progress, edited by, P. Diehl, E. Fluck, H. Günther, R. Kosfeld, and, J. Seelig, (Springer-Verlag, Berlin, 1990), Vol. 23.
    • (1990) NMR Basic Principles and Progress , vol.23
    • Kutzelnigg, W.1    Fleischer, U.2    Schindler, M.3
  • 40
    • 11744305193 scopus 로고
    • 0002-7863 10.1021/ja00179a005
    • K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 0002-7863 10.1021/ja00179a005 112, 8251 (1990); T. Helgaker and P. Jørgensen, J. Chem. Phys. 95, 2595 (1991).
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
    • Wolinski, K.1    Hinton, J.F.2    Pulay, P.3
  • 41
    • 36449003188 scopus 로고
    • K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 0002-7863 10.1021/ja00179a005 112, 8251 (1990); T. Helgaker and P. Jørgensen, J. Chem. Phys. 95, 2595 (1991).
    • (1991) J. Chem. Phys. , vol.95 , pp. 2595
    • Helgaker, T.1    Jørgensen, P.2
  • 42
    • 37549029903 scopus 로고    scopus 로고
    • E-JCPSA6-127-317744 for basis sets employed in the Dirac-Hartree-Fock calculations, tables of calculated chemical shifts, shielding anisotropies, and nuclear quadrupole couplings at the nonrelativistic MP2 level with different basis sets, as well as at the relativistic DHF level, the shielding anisotropies at different ab initio correlation levels, and shifts, anisotropies, and NQCCs using different exchange-correlation functionals of DFT. Furthermore, the relativistic Breit-Pauli perturbation theory (BPPT) contributions to the chemical shifts as well as all the BPPT contributions to shielding anisotropy are also shown. The total BPPT shielding anisotropies are compared at different ab initio and DFT levels. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage
    • See EPAPS Document No. E-JCPSA6-127-317744 for basis sets employed in the Dirac-Hartree-Fock calculations, tables of calculated chemical shifts, shielding anisotropies, and nuclear quadrupole couplings at the nonrelativistic MP2 level with different basis sets, as well as at the relativistic DHF level, the shielding anisotropies at different ab initio correlation levels, and shifts, anisotropies, and NQCCs using different exchange-correlation functionals of DFT. Furthermore, the relativistic Breit-Pauli perturbation theory (BPPT) contributions to the chemical shifts as well as all the BPPT contributions to shielding anisotropy are also shown. The total BPPT shielding anisotropies are compared at different ab initio and DFT levels. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html)
  • 52
    • 37549066455 scopus 로고    scopus 로고
    • DALTON, a molecular electronic structure program, release 2.0, 2005; See http://www.kjemi.uio.no/software/dalton/dalton.html for the latest version.
  • 53
    • 37549050286 scopus 로고    scopus 로고
    • J. F. Stanton, J. Gauss, J. D. Watts, ACES-II codes and the integral packages; J. Almlöf and P. R. Taylor, et al., MOLECULE, P. R. Taylor, PROPS, and T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, ABACUS; See also J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992); See http://www.aces2.de for the current version.
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3
  • 54
    • 37549006133 scopus 로고    scopus 로고
    • J. F. Stanton, J. Gauss, J. D. Watts, ACES-II codes and the integral packages; J. Almlöf and P. R. Taylor, MOLECULE, P. R. Taylor, PROPS, and T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, ABACUS; See also J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992); See http://www.aces2.de for the current version.
    • Almlöf, J.1    Taylor, P.R.2
  • 55
    • 37549048345 scopus 로고    scopus 로고
    • J. F. Stanton, J. Gauss, J. D. Watts, ACES-II codes and the integral packages; J. Almlöf and P. R. Taylor, MOLECULE, P. R. Taylor, PROPS, and T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, ABACUS; See also J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992); See http://www.aces2.de for the current version.
    • Taylor, P.R.1
  • 56
    • 37549042146 scopus 로고    scopus 로고
    • J. F. Stanton, J. Gauss, J. D. Watts, ACES-II codes and the integral packages; J. Almlöf and P. R. Taylor, MOLECULE, P. R. Taylor, PROPS, and T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, ABACUS; See also J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992); See http://www.aces2.de for the current version.
    • Helgaker, T.1    Aa. J., J.H.2    Jørgensen, P.3    Olsen, J.4
  • 57
    • 84990669584 scopus 로고
    • J. F. Stanton, J. Gauss, J. D. Watts, ACES-II codes and the integral packages; J. Almlöf and P. R. Taylor, MOLECULE, P. R. Taylor, PROPS, and T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, ABACUS; See also J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992); See http://www.aces2.de for the current version.
    • (1992) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.26 , pp. 879
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Lauderdale, W.J.4    Bartlett, R.J.5
  • 58
    • 37549031061 scopus 로고    scopus 로고
    • J. F. Stanton, J. Gauss, J. D. Watts, ACES-II codes and the integral packages; J. Almlöf and P. R. Taylor, MOLECULE, P. R. Taylor, PROPS, and T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, ABACUS; See also J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992); See http://www.aces2.de for the current version.
  • 59
    • 37549033617 scopus 로고    scopus 로고
    • H. J. Aa. Jensen, T. Saue, L. Visscher, et al., DIRAC, a relativistic ab initio electronic structure program, release DIRAC 4.0, 2004 (http://dirac.chem.sdu.dk).
    • (2004)
    • Aa. J., J.H.1    Saue, T.2    Visscher, L.3


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