Anisotropy of the 1H and 13C shielding tensors in chloroform

Chemical Physics Letters

Volumn 253, Issue 3-4, 1996, Pages 340-348

  Vaara, Juha ^a   Oikarinen, Kari ^a   Jokisaari, Jukka ^a   Lounila, Juhani ^a  

^a UNIVERSITY OF OULU   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030567437     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00188-1     Document Type: Article

References (42)

1. [1] M. Goldman, J. Magn. Reson. 60 (1984) 437.
2. [2] L. Mäler and J. Kowalewski, Chem. Phys. Letters 190 (1992) 241.
3. [3] H.M. McConnell and C.H. Holm, J. Chem. Phys. 25 (1956) 1289.
4. [4] A. Saupe and G. Englert, Phys. Rev. Letters 11 (1963) 462.
5. [5] J. Lounila and J. Jokisaari, Progr. NMR Spectry. 15 (1982) 249.
6. [6] J. Jokisaari, Encyclopedia of nuclear magnetic resonance (Wiley, New York), in press.
7. [7] J. Lounila, M. Ala-Korpela and J. Jokisaari, J. Chem. Phys. 93 (1990) 8514.
8. [8] G.C. Pimentel and A.L. McClellan, The hydrogen bond (Freeman, San Francisco, 1960).
9. [9] P.K. Bhattacharyya and B.P. Dailey, J. Magn. Reson. 12 (1973) 36.
10. [10] Y. Hiltunen, Mol. Phys. 62 (1987) 1187.
11. [11] R.M. Stevens, R.M. Pitzer and W.N. Lipscomb, J. Chem. Phys. 38 (1963) 550.
12. [12] J. Gauss, Chem. Phys. Letters 191 (1992) 614; 229 (1994) 198; Chem. Phys. 99 (1993) 3629.
13. [12] J. Gauss, Chem. Phys. Letters 191 (1992) 614; 229 (1994) 198; Chem. Phys. 99 (1993) 3629.
14. [12] J. Gauss, Chem. Phys. Letters 191 (1992) 614; 229 (1994) 198; Chem. Phys. 99 (1993) 3629.
15. [13] K. Ruud, T. Helgaker, R. Kobayashi, P. Jørgensen, K.L. Bak and H.J.Aa Jensen, J. Chem. Phys. 100 (1994) 8178.
16. [14] J. Gauss and J.F. Stanton, J. Chem. Phys. 102 (1995) 251.
17. [15] W. Kutzelnigg, Isr. J. Chem. 19 (1980) 193; M. Schindler and W. Kutzelnigg, J. Chem. Phys. 76 (1982) 1919.
18. [15] W. Kutzelnigg, Isr. J. Chem. 19 (1980) 193; M. Schindler and W. Kutzelnigg, J. Chem. Phys. 76 (1982) 1919.
19. [16] Aa.E. Hansen and T.D. Bouman, J. Chem. Phys. 82 (1985) 5035.
20. [17] R. Ditchfield, J. Chem. Phys. 56 (1972) 5688.
21. [18] K. Wolinski, J.F. Hinton and P. Pulay, J. Am. Chem. Soc. 112 (1990) 8251.
22. [19] T. Helgaker and P. Jørgensen, J. Chem. Phys. 95 (1991) 2595.
23. [20] G. Schreckenbach and T. Ziegler, J. Phys. Chem. 99 (1995) 606.
24. [21] J. Jokisaari and Y. Hiltunen, Mol. Phys. 50 (1983) 1013; Y. Hiltunen and J. Jokisaari, J. Magn. Reson. 75 (1987) 213.
25. [21] J. Jokisaari and Y. Hiltunen, Mol. Phys. 50 (1983) 1013; Y. Hiltunen and J. Jokisaari, J. Magn. Reson. 75 (1987) 213.
26. [22] M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92, Revision G.4 (Gaussian, Inc., Pittsburgh, 1992).
27. [23] T. Helgaker, P.R. Taylor, K. Ruud, O. Vathras and H. Koch, HERMIT: a program for calculation of molecular atomic integrals; H.J.Aa. Jensen and H. Ågren, SIRIUS: a program for calculation of MCSCF wavefunctions; T. Helgaker, K.L. Bak, V. Bakken, P. Dahle, H. Heiberg, H.J.Aa. Jensen, P. Jørgensen, R. Kobayashi, H. Koch, K.V. Mikkelsen, J. Olsen, K. Ruud, P.R. Taylor and O. Vathras, ABACUS: a second order MCSCF molecular property program.
28. [23] T. Helgaker, P.R. Taylor, K. Ruud, O. Vathras and H. Koch, HERMIT: a program for calculation of molecular atomic integrals; H.J.Aa. Jensen and H. Ågren, SIRIUS: a program for calculation of MCSCF wavefunctions; T. Helgaker, K.L. Bak, V. Bakken, P. Dahle, H. Heiberg, H.J.Aa. Jensen, P. Jørgensen, R. Kobayashi, H. Koch, K.V. Mikkelsen, J. Olsen, K. Ruud, P.R. Taylor and O. Vathras, ABACUS: a second order MCSCF molecular property program.
29. [23] T. Helgaker, P.R. Taylor, K. Ruud, O. Vathras and H. Koch, HERMIT: a program for calculation of molecular atomic integrals; H.J.Aa. Jensen and H. Ågren, SIRIUS: a program for calculation of MCSCF wavefunctions; T. Helgaker, K.L. Bak, V. Bakken, P. Dahle, H. Heiberg, H.J.Aa. Jensen, P. Jørgensen, R. Kobayashi, H. Koch, K.V. Mikkelsen, J. Olsen, K. Ruud, P.R. Taylor and O. Vathras, ABACUS: a second order MCSCF molecular property program.
30. [24] S.N. Ghosh, R. Trambarulo and W. Gordy, J. Chem. Phys. 20 (1952) 605.
31. [25] A. Schäfer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
32. [26] T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; D.E. Woon and T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358.
33. [26] T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; D.E. Woon and T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358.
34. [27] B.O. Roos, in: Lecture notes in quantum chemistry, ed. B.O. Roos (Springer, Berlin, 1992) p. 236.
35. [28] J.A. Pople, J. Chem. Phys. 24 (1956) 1111.
36. [29] R. Seydoux, O. Muenster and P. Diehl, Mol. Cryst. Liq. Cryst. 250 (1994) 99.
37. [30] P.N. Wolfe, J. Chem. Phys. 25 (1956) 976.
38. [31] M. Jen and D.R. Lide, J. Chem. Phys. 36 (1962) 2525.
39. [32] K. Ruud, T. Helgaker, P. Jørgensen and K.L. Bak, Chem. Phys. Letters 223 (1994) 12.
40. [33] C.J. Creswell and A.L. Allred, J. Phys. Chem. 66 (1962) 1469.
41. [34] H.P. Figeys, P. Geerlings, D. Berckmans and C. Van Alsenov, J. Chem. Soc. Faraday Trans. II 77 (1981) 721.
42. [35] R.L. Lichter and J.D. Roberts, J. Phys. Chem. 74 (1970) 912.