The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X=H, F, Cl, Br, I)

Journal of Chemical Physics

Volumn 112, Issue 14, 2000, Pages 6201-6208

  Provasi, Patricio F ^a   Aucar, Gustavo A ^a   Sauer, Stephan P A ^b  

^a UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001248662     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481219     Document Type: Article

References (45)

1. T. Helgaker, M. Jaszuński, K. Ruud, and A. Górska, Theor. Chem. Acc. 99, 175 (1998).
2. J. Guilleme and J. San Fabián, J. Chem. Phys. 109, 8168 (1998).
3. T. Enevoldsen, J. Oddershede, and S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998).
4. J. M. Schulman and D. N. Kaufman, J. Chem. Phys. 53, 477 (1970).
5. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
6. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
7. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
8. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
9. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
10. J. Geertsen, J. Oddershede, W. T. Raynes, and G. E. Scuseria, J. Magn. Reson. 93, 458 (1991).
11. D. B. Chesnut and K. D. Moore, J. Comput. Chem. 10, 648 (1989).
12. D. B. Chesnut, B. E. Rusiloski, K D. Moore, and D. A. Egolf, J. Comput. Chem. 14, 1364 (1993).
13. O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, S. B Padkjær, and T. Helgaker, J. Chem. Phys. 96, 6120 (1992).
14. S. A. Perera, H. Sekino, and R. J. Bartlett, J. Chem. Phys. 101, 2186 (1994).
15. M. Karplus, J. Chem. Phys. 30, 11 (1959).
16. C. Altona et al., Magn. Reson. Chem. 27, 564 (1989).
17. N. F. Ramsey, Phys. Rev. 91, 303 (1953).
18. I. Mills et al., Quantities, Units and Symbols in Physical Chemistry (Blackwell Scientific Publications, Oxford, 1993).
19. S. P. A. Sauer, J. Chem. Phys. 98, 9220 (1993).
20. J. Linderberg and Y. Öhrn. Propagators in Quantum Chemistry (Academic, London, 1973).
21. D. J. Rowe, Rev. Mod. Phys. 40, 153 (1968).
22. A. D. McLachlan and M. A. Ball, Rev. Mod. Phys. 36, 844 (1964).
23. E. S. Nielsen, P. Jørgensen, and J. Oddershede, J. Chem. Phys. 73, 6238 (1980).
24. J. Oddershede, P. Jørgensen, and D. L. Yeager, Comput. Phys. Rep. 2, 33 (1984).
25. M. J. Packer et al., J. Chem. Phys. 105, 5886 (1996).
26. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, P. R. Taylor and O. Vahtras, DALTON, an electronic structure program, Prerelease 1.1.
27. D. W. Lepard, D. M. C. Sweeney, and H. L. Welsh, Can. J. Phys. 40, 1567 (1962).
28. M. Hayashi, M. Fujitake, T. Inagusa, and S. Miyazaki, J. Mol. Struct. 216, 9 (1990).
29. M. Hayashi and T. Inagusa, J. Mol. Struct. 220, 103 (1990).
30. T. Inagusa and M. Hayashi, J. Mol. Spectrosc. 129, 160 (1988).
31. T. Inagusa, M. Fujitake, and M. Hayashi, J. Mol. Spectrosc. 128, 456 (1988).
32. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
33. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991).
34. A. J. Sadlej, Theor. Chim. Acta 81, 45 (1991).
35. A. J. Sadlej, Theor. Chim. Acta 81, 339 (1992).
36. L. Visscher and K. G. Dyall, J. Chem. Phys. 104, 9040 (1996).
37. R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 92, 77 (1997).
38. G. E. Scuseria, Chem. Phys. Lett. 127, 236 (1986).
39. S. Kirpekar and S. P. A. Sauer, Theor. Chem. Acc. 103, 146 (1999).
40. R. E. Overill and M. F. Guest, Chem. Phys. Lett. 98, 229 (1983).
41. G. Fronzoni and V. Galasso, J. Mol. Struct.: THEOCHEM 122, 327 (1985).
42. G. E. Scuseria, Chem. Phys. 107, 417 (1986).
43. R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 94, 851 (1998).
44. S. P. A. Sauer et al., Chem. Phys. 238, 385 (1998).
45. R. D. Wigglesworth et al., J. Chem. Phys. 112, 3735 (2000).