Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response

Journal of Chemical Physics

Volumn 109, Issue 6, 1998, Pages 2264-2274

  Rizzo, Antonio ^a   Ruud, Kenneth ^b   Helgaker, Trygve ^b   Jaszuński, Michał ^c  

^a CNR   (Italy)

^b UNIVERSITY OF OSLO   (Norway)

^c INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001278195     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476794     Document Type: Article

References (68)

1. E. A. C. Lucken, Nuclear Quadrupole Coupling Constants (Academic, London and New York, 1969).
2. R. M. Sternheimer, Phys. Rev. 146, 140 (1966).
3. A. D. Buckingham, Trans. Faraday Soc. 58, 1277 (1962).
4. S. Engström, H. Wennerström, B. Jönsson, and G. Karlström, Mol. Phys. 34, 813 (1977).
5. P. W. Fowler, P. Lazzeretti, E. Steiner, and R. Zanasi, Chem. Phys. 133, 221 (1989).
6. J. D. Augspurger and C. E. Dykstra, J. Chem. Phys. 99, 1828 (1993).
7. A. C. Legon and D. J. Millen, Chem. Rev. 86, 635 (1986).
8. A. C. Legon and D. J. Millen, Proc. R. Soc. London, Ser. A 417, 21 (1988).
9. A. C. Legon and D. J. Millen, Chem. Phys. Lett. 144, 136 (1988).
10. P. W. Fowler, A. C. Legon, and S. A. Peebles, Mol. Phys. 88, 987 (1996).
11. T. Sleator, E. L. Hahn, M. B. Heaney, C. Hilbert, and J. Clarke, Phys. Rev. Lett. 57, 2756 (1986).
12. A. C. Legon, A. L. Wallwork, and P. W. Fowler, Chem. Phys. Lett. 184, 175 (1991).
13. A. C. Legon and P. W. Fowler, Z. Natursforsch A 47, 367 (1992).
14. P. L. Cummins, G. B. Bacskay, and N. S. Hush, J. Phys. Chem. 89, 2151 (1986).
15. P. L. Cummins, G. B. Bacskay, and N. S. Hush, Chem. Phys. 115, 325 (1987).
16. B. Filsinger, P. Gutsche, U. Haeberlen, and N. Weiden, J. Magn. Reson. 125, 280 (1997).
17. J. Baker, A. D. Buckingham, P. W. Fowler, E. Steiner, P. Lazzeretti, and R. Zanasi, J. Chem. Soc., Faraday Trans. 2 85, 901 (1989).
18. P. L. Cummins, G. B. Bacskay, and N. S. Hush, Mol. Phys. 61, 795 (1987).
19. G. B. Bacskay, Chem. Phys. Lett. 157, 115 (1989).
20. G. B. Bacskay, D. I. Kerdraon, and N. S. Hush, Chem. Phys. 144, 53 (1990).
21. P. W. Fowler, Chem. Phys. Lett. 156, 494 (1989).
22. P. W. Fowler, Chem. Phys. 143, 447 (1990).
23. P. W. Fowler, S. A. Peebles, A. C. Legon, and A. J. Sadlej, Chem. Phys. Lett. 257, 249 (1996).
24. P. W. Fowler, S. A. Peebles, and A. C. Legon, Adv. Quantum Chem. 28, 247 (1997).
25. D. M. Bishop and S. M. Cybulski, J. Chem. Phys. 100, 6628 (1994).
26. M. Jaszunski, A. Rizzo, and D. L. Yeager, Chem. Phys. Lett. 149, 79 (1998).
27. M. Jaszunski, P. Jørgensen, A. Rizzo, K. Ruud, and T. Helgaker, Chem. Phys. Lett. 222, 263 (1994).
28. A. Rizzo, T. Helgaker, K. Ruud, A. Barszczewicz, M. Jaszunski, and P. Jørgensen, J. Chem. Phys. 102, 8953 (1995).
29. D. M. Bishop and S. M. Cybulski, J. Chem. Phys. 101, 2180 (1994).
30. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
31. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
32. D. E. Woon and T. H. Dunning, J. Chem. Phys. 100, 2975 (1994).
33. J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985).
34. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992).
35. I. Mills, T. Cvitaš, K. Homann, N. Kallay, and K. Kuchitsu, Quantities, Units and Symbols in Physical Chemistry, 2nd ed. (Blackwell Science, Oxford, 1993).
36. 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, P. R. Taylor, and O. Vahtras, DALTON, an ab initio electronic structure program, Release 1.0 (1997). See http://www.kjemi.uio.no/software/dalton/dalton.html
37. S. M. Cybulski and D. M. Bishop, Mol. Phys. 76, 1289 (1992).
38. S. M. Cybulski and D. M. Bishop, J. Chem. Phys. 98, 8057 (1993).
39. D. M. Bishop and S. M. Cybulski, Mol. Phys. 80, 199 (1993).
40. S. M. Cybulski and D. M. Bishop, J. Chem. Phys. 100, 2019 (1994).
41. P. Å. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. 94, 5477 (1990).
42. P. L. Cummins, G. B. Bacskay, N. S. Hush, and R. Ahlrichs, J. Chem. Phys. 86, 6908 (1987).
43. P. L. Cummins, G. B. Bacskay, and N. S. Hush, J. Chem. Phys. 87, 416 (1987).
44. S. Liu and C. E. Dykstra, Chem. Phys. 115, 461 (1987).
45. W. E. Quinn, J. M. Baker, J. T. LaTourette, and N. F. Ramsey, Phys. Rev. 112, 1929 (1958).
46. R. F. Code and N. F. Ramsey, Phys. Rev. A 4, 1945 (1971).
47. P. Pyykkö, Z. Naturforsch. Teil A 47, 189 (1992).
48. P. Jørgensen, C. Hättig, O. Christiansen, and S. Coriani (personal communication).
49. H. Koch, A. S. de Merás, T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1996).
50. C. Hättig, O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 269, 428 (1997).
51. S. M. Cybulski and D. M. Bishop (private communication).
52. P. O. Åstrand, K. Ruud, K. V. Mikkelsen, and T. Helgaker, J. Chem. Phys. (submitted).
53. D. M. Bishop, Rev. Mod. Phys. 62, 343 (1990).
54. D. M. Bishop, Adv. Chem. Phys. (in print).
55. S. Coriani, A. Rizzo, K. Ruud, and T. Helgaker, Mol. Phys. 88, 931 (1996).
56. S. Coriani, A. Rizzo, K. Ruud, and T. Helgaker, Chem. Phys. 216, 53 (1997).
57. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
58. S. Carter, I. M. Mills, and J. N. Murrell, J. Mol. Spectrosc. 81, 110 (1980).
59. C. J. Jameson and P. W. Fowler, J. Chem. Phys. 85, 3432 (1986).
60. D. M. Bishop and L. M. Cheung, Phys. Rev. A 20, 381 (1979).
61. I. Cernusak, G. H. F. Diercksen, and A. J. Sadlej, Chem. Phys. 108, 45 (1986).
62. A. Halkier, H. Koch, O. Christiansen, P. Jörgensen, and T. Helgaker, J. Chem. Phys. 107, 849 (1997).
63. D. Sundholm, P. Pyykkö, and L. Laaksonen, Chem. Phys. 101, 219 (1986).
64. D. Feller, C. M. Boyle, and E. R. Davidson, J. Chem. Phys. 86, 3424 (1987).
65. A. P. L. Rendell, G. B. Bacskay, N. S. Hush, and N. C. Handy, J. Chem. Phys. 87, 5976 (1987).
66. G. W. Trucks, E. A. Salter, J. Noga, and R. J. Bartlett, Chem. Phys. Lett. 150, 37 (1988).
67. D. Cremer and M. Krüger, J. Phys. Chem. 96, 3239 (1992).
68. G. E. Scuseria, T. J. Lee R. J. Saykally, and H. F. Schaefer III, J. Chem. Phys. 84, 5711 (1986).