A novel definition of a molecule in a crystal

Chemical Physics Letters

Volumn 267, Issue 3-4, 1997, Pages 215-220

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

^a UNIVERSITY OF NEW ENGLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031581976     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00100-0     Document Type: Article

References (32)

1. [1] M. Sprik, J. Chem. Phys. 95 (1991) 6762.
2. [2] C. Gatti, B. Silvi and F. Colonna, Chem. Phys. Lett. 247 (1995).
3. [3] P. Barnes, J.L. Finney, J.D. Nicholas and J.E. Quinn, Nature 282 (1979) 459.
4. [4] D.N. Bernardo, Y. Ding, K. Krogh-Jespersen and R.M. Levy, J. Phys Chem. 98 (1994) 4180.
5. [5] C.A. Coulson and D. Eisenberg, Proc. R. Soc. London, A 291 (1966) 445.
6. [6] K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys. 99 (1993) 9080.
7. [7] M.A. Spackman, Chem. Rev. 92 (1992) 1769.
8. [8] M.A. Spackman and P.G. Byrom, Acta Crystallogr., Sect. B 52 (1996) 1023.
9. [9] R.F. Stewart, Chem. Phys. Lett. 65 (1979) 335.
10. [10] F.L. Hirshfeld, Cryst. Rev. 2 (1991) 169.
11. [11] F.L. Hirshfeld, in: Accurate Molecular Structures. Their Determination and Importance, eds. A. Domenicano and I. Hargittai (IUCr, Oxford Univ. Press, Oxford, 1992) p. 237.
12. [12] F.L. Hirshfeld, J. Mol. Struct. 130 (1985) 125.
13. [13] F.L. Hirshfeld, Theor. Chim. Acta 44 (1977) 129.
14. [14] G.A. Jeffrey and J.F. Piniella, The application of charge density research to chemistry and drug design (Plenum Press, New York, 1991).
15. [15] E. Wigner and F. Seitz, Phys. Rev. 43 (1933) 804.
16. [16] P. Coppens, Phys. Rev. Lett. 35 (1975) 98.
17. [17] P. Coppens and T.N. Guru-Row, Ann. N.Y. Acad. Sci. 313 (1978) 244.
18. [18] P. Coppens, G. Moss and N.K. Hansen, in: Computing in Crystallography, eds. R. Diamond, S. Ramaseshan and K. Venkatesan (Indian Academy of Sciences, Bangalore, 1980) p. 16.01.
19. [19] G. Moss and P. Coppens, Chem. Phys. Lett. 75 (1980) 298.
20. [20] G. Moss, in: Electron Distributions and the Chemical Bond, eds. P. Coppens and M.B. Hall (Plenum Press, New York, 1982) p. 383.
21. [21] R.F.W. Bader, Atoms in Molecules - a Quantum Theory (Oxford Univ. Press, Oxford, 1990).
22. [22] C. Gatti, V.R. Saunders and C. Roetti, J. Chem. Phys. 101 (1994) 10686.
23. [23] J.A. Platts and S.T. Howard, J. Chem. Phys. 105 (1996) 4668.
24. [24] C. Flensburg, D. Madsen, S. Larsen and R.F. Stewart, Acta Crystallogr., Sect. A 52, Supplement (1996) C.
25. [25] E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14 (1974) 177.
26. [26] F.L. Hirshfeld and H. Hope, Acta Crystallogr., Sect. B 36 (1980) 406.
27. [27] F.L. Hirshfeld, Acta Crystallogr., Sect. B 40 (1984) 484.
28. [28] F. Baert, P. Coppens, E.D. Stevens and L. Devos, Acta Crystallogr., Sect. A 38 (1982) 143.
29. [29] M. Eisenstein, Acta Crystallogr., Sect. B 44 (1988) 412.
30. [30] M. Alfredsson, P.G. Byrom, K.G. Hermansson and M.A. Spackman, in preparation (1996).
31. [31] M.A. Spackman, J. Chem. Phys. 85 (1986) 6579.
32. [32] XDataSlice 2.2 (Software Development Group, National Centre for Supercomputing Applications, University of Illinois at Urbana-Champaign, 1993).