Molecular Electric Moments and Electric Field Gradients from X-ray Diffraction Data: Model Studies

Acta Crystallographica Section B: Structural Science

Volumn 52, Issue 6, 1996, Pages 1023-1035

  Spackman, Mark A ^a   Byrom, Patrick G ^a  

^a UNIVERSITY OF NEW ENGLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001661667     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768196008294     Document Type: Article

References (51)

1. Boese, R., Maulitz, A. H. & Stellberg, P. (1994). Chem. Ber. 127, 1887-1889.
2. Boswell, M. T., Gore, S. D., Patil, G. P. & Taillie, C. (1993). In Handbook of Statistics 9. Computational Statistics, edited by C. R. Rao, pp. 661-721. Amsterdam: North Holland.
3. Brown, A. S. & Spackman, M. A. (1994). Mol. Phys. 83, 551-566.
4. Bruning, H. & Feil, D. (1992). Acta Cryst. A48, 865-872.
5. Chandler, G. S. & Phillips, R. A. (1986). J. Chem. Soc., Faraday Trans. 2, 82, 573-592.
6. Chandler, G. S. & Spackman, M. A. (1978). Acta Cryst. A34, 341-343.
7. Chandler, G. S., Figgis, B. N., Reynolds, P. A. & Wolff, S. K. (1994). Chem. Phys. Lett. 225, 421-426.
8. Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data Tables, 14, 177-478.
9. Coppens, P. (1967). Science, 158, 1577-1579.
10. Cromer, D. T. (1974). International Tables for X-ray Crystallography, Vol. IV, pp. 148-151. Birmingham: Kynoch Press. (Present distributor Kluwer Academic Publishers, Dordrecht.)
11. De Vries, R. Y., Briels, W. J. & Feil, D. (1994). Acta Cryst. A50, 383-391.
12. Dunning, T. H. Jr (1970). J. Chem. Phys. 53, 2823-2833.
13. Feil, D. & Moss, G. (1983). Acta Cryst. A39, 14-21.
14. Gajdardziska-Josifovska, M., McCartney, M. R., De Ruijter, W. J., Smith, D. J., Weiss, J. K. & Zuo, J. M. (1993). Ultramicroscopy, 50, 285-299.
15. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
16. Hehre, W. J., Ditchfield, R., Stewart, R. F. & Pople, J. A. (1970). J. Chem. Phys. 52, 2769-2773.
17. Hehre, W. J., Stewart, R. F. & Pople, J. A. (1969). J. Chem. Phys. 51, 2657-2664.
18. Hinchliffe, A. (1987). Ab Initio Determination of Molecular Properties. Bristol: Adam Hilger.
19. Hirshfeld, F. L. (1977). Theor. Chim. Acta, 44, 129-138.
20. Howard, S. T., Huke, J. P., Mallinson, P. R. & Frampton, C. S. (1994). Phys Rev. B, 49, 7124-7136.
21. Howard, S. T., Hursthouse, M. B., Lehmann, C. W., Mallinson, P. R. & Frampton, C. S. (1992). J. Chem. Phys. 97, 5616-5630.
22. Howard, S. T., Hursthouse, M. B., Lehmann, C. W. & Poyner, E. A. (1995). Acta Cryst. B51, 328-337.
23. Jeffrey, G. A., Ruble, J. R., McMullan, R. K., DeFrees, D. J., Binkley, J. S. & Pople, J. A. (1980). Acta Cryst. B36, 2292-2299.
24. Jeffrey, G. A., Ruble, J. R., McMullan, R. K. & Pople, J. A. (1987). Proc. R. Soc. London Ser. A, 414, 47-57.
25. Kampermann, S. P., Ruble, J. R. & Craven, B. M. (1994). Acta Cryst. B50, 737-741.
26. Klooster, W. T. (1992). PhD Thesis. University of Twente, Enschede, The Netherlands.
27. Krijn, M. P. C. M., Graafsma, H. & Feil, D. (1988). Acta Cryst. B44, 609-616.
28. Le Page, Y. & Gabe, E. J. (1979). J. Appl. Cryst. 12, 464-466.
29. McMullan, R. K., Epstein, J., Ruble, J. R. & Craven, B. M. (1979). Acta Cryst. B35, 688-691.
30. McMullan, R. K., Kvick, A. & Popelier, P. (1992). Acta Cryst. B48, 726-731.
31. Moss, G. & Coppens, P. (1980). Chem Phys. Lett. 75, 298-302.
32. Moss, G. R., Souhassou, M., Blessing, R. H., Espinosa, E. & Lecomte, C. (1995). Acta Cryst. B51, 650-660.
33. Nijveldt, D. & Vos, A. (1988). Acta Cryst. B44, 281-289.
34. O'Keeffe, M. & Spence, J. C. H. (1994). Acta Cryst. A50, 33-45.
35. Poorthuis, G. H. A. & Feil, D. (1994). J. Mol. Struct. 314, 155-167.
36. Ritchie, J. P., Cromer, D. T., Stewart, R. F., Wasserman, H. J. & Ryan, R. R. (1985). Proceedings of 8th International Symposium on Detonation, S-046, Albuquerque, New Mexico.
37. Savariault, J.-M. & Lehmann, M. S. (1980). J. Am. Chem. Soc. 102, 1298-1303.
38. Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., Windus, T. L., Dupuis, M. & Montgomery, J. A. (1993). J. Comput. Chem. 14, 1347-1363.
39. Spackman, M. A. (1979). PhD Thesis. University of Western Australia.
40. Spackman, M. A. (1992). Chem. Rev. 92, 1769-1797.
41. Spackman, M. A., Weber, H.-P. & Craven, B. M. (1988). J. Am. Chem. Soc. 110, 775-782.
42. Stevens, E. D. (1978). Acta Cryst. B34, 544-551.
43. Stewart, R. F. (1969). J. Chem. Phys. 51, 4569-4577.
44. Stewart, R. F. (1980). In Electron and Magnetization Densities in Molecules and Solids, edited by P. Becker, pp. 427-431. New York: Plenum Press.
45. Stewart, R. F. & Jensen, L. H. (1967). Acta Cryst. 23, 1102-1105.
46. Stewart, R. F. & Spackman, M. A. (1983). VALRAY User's Manual. Chemistry Department, Carnegie-Mellon University.
47. Swaminathan, S., Craven, B. M. & McMullan, R. K. (1984). Acta Cryst. B40, 300-306.
48. Swaminathan, S., Craven, B. M., Spackman, M. A. & Stewart, R. F. (1984). Acta Cryst. B40, 398-404.
49. Thakkar, A. J., Koga, T., Saito, M. & Hoffmeyer, R. E. (1993). Int. J. Quantum Chem. Quantum Chem. Symp. 27, 343-354.
50. Velders, G. J. M. & Feil, D. (1989). Acta Cryst. B45, 359-364.
51. Wolff, S. K. (1995). PhD Thesis. University of Western Australia.