Halogen nuclear quadrupole coupling constants: Comparison of ab initio calculations which include correlation, with experiment

Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

Volumn 53, Issue 6-7, 1998, Pages 383-395

  Palmer, Michael H ^a   Blair Fish, John A ^a   Sherwood, Paul ^b   Guest, Martyn F ^b  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040585055     PISSN: 09320784     EISSN: None     Source Type: Journal    
DOI: 10.1515/zna-1998-6-719     Document Type: Article

References (72)

1. M. H. Palmer, Z. Naturforsch. 41a, 147 (1986).
2. M. H. Palmer, Z. Naturforsch. 45a, 357 (1990).
3. M. H. Palmer, Z. Naturforsch. 47a, 203 (1992).
4. M. H. Palmer, Z. Naturforsch. 51a, 442 (1995).
5. E. A. C. Lucken, Quadrupole Coupling Constants, Academic Press, 1969, Chapt. 10, p. 167.
6. S. G. Kukolich and A. C. Nelson, J. Chem. Phys. 57, 4052 (1972).
7. S. G. Kukolich, C. A. Nelson, J. Amer. Chem. Soc., 95, 680 (1973).
8. G. A. Monti, C. A. Martin, D. Rupp, and E. A. C. Lucken, J. Phys. C; Solid State Phys 21, 3023 (1988).
9. R. Moccia and M. Zandomeneghi, Adv. Nucl. Quadrupole Reson. 2, 135 (1975).
10. R. V. Parish, 'Structure and Bonding in Tin Compounds', in G. J. Long (Ed.) 1984, Mössbauer Spectroscopy Applied to Inorganic Chemistry, Chapt. 16, p. 527.
11. S. Bhattacharyya and A. Bhaumik, Int. J. Quantum Chem. vi 935 (1972).
12. Y. Zhang, L.-F. Li and X.-Z. You, Magnetic Reson. Chem. 32, 36 (1994).
13. G. Frantz, H. Dufner, and P. C. Schmidt, Z. Naturforsch. 49a, 116 (1994).
14. A. K. Jain and P. Chandra, J. Molecular Struct. 350, 161 (1995).
15. W. Schneider and W. Thiel, J. Chem. Phys. 86, 923 (1987).
16. A. C. Legon and J. C. Thorn, Chem. Phys. Letters 215, 554 (1993).
17. P. W. Fowler, A. C. Legon, S. A. Peebles, and E. Steiner, Chem. Phys. Letters 238, 163 (1995).
18. P. W. Fowler, S. A. Peebles, A. C. Legon, and A. J. Sadlej, Chem. Phys. Letters 257, 249 (1996).
19. S. Cradock and D. C. McKean, J. Molec. Struct. 74, 265 (1981).
20. J. Demaison, G. Wlodarczak, J. Burie, and H. Burger, J. Molec. Spectrosc. 140, 332 (1990).
21. G. Wlodarczak, N. Heineking, and H. Dreizler, J. Molec. Spectrosc. 147, 252 (1991).
22. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
23. R. Ahlrichs and P.R. Taylor, J. Chim. Phys. 78, (1981) 315.
24. M. H. Palmer, J. Molec. Structure 405, (1997) 179-191.
25. M. H. Palmer, J. Molec. Structure 405, (1997) 193-205.
26. S. Huzinaga, J. Chem. Phys. 66, 4245 (1977).
27. S. Huzinaga, J. Chem. Phys. 71, 1980, (1979).
28. M. Dupuis, D. Spangler, and J. Wendoloski, "NRCC Software Catalog", Vol. 1, Program No. QG01 (GAMESS), 1980.
29. M. F. Guest, J. Kendrick, J. H. van Lenthe, K. Schoeffel, and P, Sherwood, "GAMESS-UK: User's Guide and Reference Manual", Version 5, December 1995, CFS Ltd, EPSRC Daresbury Laboratory.
30. P. Pyykko, Z. Naturforsch. 47a, 189 (1992).
31. J. H. Holloway, B. B. Aubrey, and J. G. King, Mass. Inst. Technol., Res. Lab. Electron., Quant. Progr. Re. 41, 39 (1956).
32. P. Pyykko personal communicaton.
33. P. Raghaven, Atomic Data and Nuclear Data Tables 42, 189 (1989).
34. A. Svane, N. E. Christensen, C. O. Rodriguez, and M. Methfessel, Phys. Rev. B 55, 12572 (1997).
35. W. Gordy and R. L. Cook, "Microwave Molecular Spectra" Vol. 9 of Technique of Organic Chemistry, Ed. A. Weissberger, Wiley-Intersci. 1970, Appendix 8, p. 675.
36. A. P. Cox, G. Duxbury, J. A. Hardy, and Y. Kawashima, J. Chem. Soc. Faraday Trans. II 76, 339 (1980).
37. B. D. Osipov and M. N. Grabois, J. Molec. Spectrosc. 111, 344 (1985).
38. H. K. Bodenseh, W. Huttner, and P. Nowicki, Z. Naturforsch. 31a, 1638 (1976).
39. D. Barrett and J. H. Carpenter, J. Molec. Spectrosc. 107, 153 (1984).
40. A. P. Cox, T. R. Gayton, and C. A. Rego, J. Molec. Spectrosc. 125, 76 (1987).
41. L. Fusina, P. De Natale, M. Prevedelli, and L. R. Zink, J. Molec. Spectrosc. 152, 55 (1992).
42. J. H. Carpenter and P. Seo, J. Molec. Spectrosc. 113, 355 (1985).
43. L. M. Tack and S. G. Kukolich, J. Molec. Spectrosc. 94, 95 (1982).
44. A. Bjoerseth and K. M. Marstokk, J. Molec. Struct. 13, 191 (1972).
45. A. Guarnieri and M. Andolfatto, Z. Naturforsch. 36a, 899 (1981).
46. J. C. McGurk and W. H. Flygare, J. Chem. Phys. 59, 5742 (1973).
47. J. R. Johnson, T. J. Slotterback, D. W. Pratt, K. C. Janda, and C. M. Western, J. Phys. Chem. 94, 5661 (1990).
48. F. A. Baiocchi, T. A. Dixon, and W. Klemperer, J. Chem. Phys. 77, 1632 (1982).
49. B. Fabricant and J. S. Muenter, J. Chem. Phys. 66, 5274 (1977).
50. K. F. Doessel and D. H. Sutter, Z. Naturforsch. 34a, 469 (1979).
51. S. N. Wolf and L. C. Krisher, J. Chem. Phys. 56, 1040 (1972).
52. G. DiLonardo, L. Fusina, P. DeNatale, M. Inguscio, and M. Prevedelli, J. Molec. Spectrosc. 148, 86 (1991).
53. H.-G. Cho and R. H. Schwendman, J. Molec. Structure 223, 231 (1990).
54. A. P. Porter and P. D. Godfrey, J. Molec. Spectrosc. 68, 492 (1977).
55. M. Andolfatto, B. Kleibromer, and A. Guarnieri, Z. Naturfosch. 37a, 1449 (1982).
56. N. Bettin, H. Knockel, and E. Tiemann, Chem. Phys. Lett. 80, 386 (1981).
57. H. S. P. Muller and M. C. L. Gerry, J. Chem. Phys. 103, 577 (1995).
58. B. Balicki and P. N. Brier, J. Molec. Spectrosc. 85, 109 (1981).
59. R. Kewley, P. M. McKinney, and A. G. Robiette, J. Molec. Spectrosc. 34, 390 (1970).
60. K. V. Chance, T. D. Varberg, K. Park, and L. R. Zink, J. Mol. Spec. 162, 120 (1993).
61. H. Dreizler, Z. Naturforsch. 47a, 342 (1992).
62. R. Bacis, M. Broyer. S. Churassy, J. Verges, and J. Vigue, J. Chem. Phys. 73, 2641 (1980).
63. K. P. R. Nair and J. Hoeft, J. Molec. Struct. 79, 227 (1982).
64. E. Tiemann, Z. Naturforsch. 28a, 1405 (1973).
65. L. C. Krisher, J. A. Morrison, and W. A. Watson, J. Chem. Phys. 57, 1356 (1972).
66. E. A. C. Lucken, "Quadrupole Coupling Constants", Academic Press 1969, Chapt. 12, p. 288.
67. G. C. Swain and E. C. Lupton, J. Amer. Chem. Soc. 105, 492 (1983).
68. G. C. Swain and E. C. Lupton, J. Amer. Chem. Soc. 105, 492 (1983).
69. C. Hansch, A. Leo, and R. W. Taft, Chem. Rev 91, 99 (1991).
70. K. P. R. Nair, J. Hoeft, and E. Tiemann, J. Molec. Spectrosc. 78, 506 (1979).
71. M. H. Palmer, R. H. Findlay, and A. J. Gaskell, J. Chem. Soc. Perkin Trans. II, 420 (1974).
72. E. A. C. Lucken, Quadrupole Coupling Constants, Academic Press, New York 1969, Chapt. 999 7, p. 140.