Dipole and quadrupole moments of molecules in crystals: A novel approach based on integration over Hirshfeld surfaces

Journal of Chemical Physics

Volumn 124, Issue 7, 2006, Pages

  Whitten, Andrew E ^a   Radford, Christopher J ^b   McKinnon, Joshua J ^c   Spackman, Mark A ^c  

^a UNIVERSITY OF NEW ENGLAND   (Australia)

^b MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

^c UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CRYSTALS; ELECTRIC FIELD EFFECTS; ELECTROSTATICS;

HIRSHFELD SURFACES; NONINTERACTING MOLECULES; QUADRUPOLE MOMENTS;

MOLECULAR DYNAMICS;

EID: 33244486066     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2173990     Document Type: Article

References (44)

1. M. A. Spackman, Chem. Rev. (Washington, D.C.) 92, 1769 (1992).
2. P. Munshi and M. A. Spackman (unpublished).
3. Y. S. Badyal, M.-L. Saboungi, D. L. Price, S. D. Shastri, D. R. Haeffner, and A. K. Soper, J. Chem. Phys. 112, 9206 (2000).
4. J. G. Gregory, D. C. Clary, K. Liu, M. G. Brown, and R. J. Saykally, Science 275, 814 (1997).
5. A. D. Buckingham, Adv. Chem. Phys. 12, 107 (1967).
6. P. Coppens, X-Ray Charge Densities and Chemical Bonding (Oxford University Press, New York, 1997).
7. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990).
8. T. S. Koritsanszky and P. Coppens, Chem. Rev. (Washington, D.C.) 101, 1583 (2001).
9. H. Birkedal, D. Madsen, R. H. Mathiesen, K. Knudsen, H. P. Weber, P. Pattison, and D. Schwarzenbach, Acta Crystallogr., Sect. A: Found. Crystallogr. A60, 371 (2004).
10. C. Gatti, V. R. Saunders, and C. Roetti, J. Chem. Phys. 101, 10686 (1994).
11. C. Gatti, B. Silvi, and F. Colonna, Chem. Phys. Lett. 247, 135 (1995).
12. J. A. Platts and S. T. Howard, J. Chem. Phys. 105, 4668 (1996).
13. A. V. Volkov, Ph.D. thesis, State University of New York at Buffalo, 2000.
14. Y. A. Abramov, A. V. Volkov, and P. Coppens, Chem. Phys. Lett. 311, 81 (1999).
15. E. May, R. Destro, and C. Gatti, J. Am. Chem. Soc. 123, 12248 (2001).
16. P. L. A. Popelier, Theor. Chem. Acc. 105, 393 (2001).
17. M. A. Spackman and P. G. Byrom, Chem. Phys. Lett. 267, 215 (1997).
18. J. J. McKinnon, A. S. Mitchell, and M. A. Spackman, Chem.-Eur. J. 4, 2136 (1998).
19. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
20. E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14, 177 (1974).
21. J. J. McKinnon, A. S. Mitchell, and M. A. Spackman, Chem. Commun. (Cambridge) 1998, 2071.
22. M. A. Spackman and J. J. McKinnon, CrystEngComm 4, 378 (2002).
23. J. J. McKinnon, M. A. Spackman, and A. S. Mitchell, Acta Crystallogr., Sect. B: Struct. Sci. 60, 627 (2004).
24. R. F. Stewart, God. Jugosl. Cent. Kristalogr 17, 1 (1982).
25. F. E. Harris, in Theoretical Chemistry, Advances and Perspectives, edited by, H. Eyring, and, D. Henderson, (Academic, New York, 1975), Vol. 1, p. 147.
26. M. A. Spackman and R. F. Stewart, in Chemical Applications of Atomic and Molecular Electrostatic Potentials, edited by, P. Politzer, and, D. G. Truhlar, (Plenum, New York, 1981), p. 407.
27. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock Ab-initio Treatment of Crystalline Systems (Springer, Heidelberg, 1988).
28. V. R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco, and C. Roetti, Mol. Phys. 77, 629 (1992).
29. P. Becker and P. Coppens, Acta Crystallogr., Sect. A: Found. Crystallogr. A46, 254 (1990).
30. M. O'Keeffe and J. C. H. Spence, Acta Crystallogr., Sect. A: Found. Crystallogr. A50, 33 (1994).
31. W. E. Lorensen and H. E. Cline, Comput. Graph. 21, 163 (1987).
32. S. Swaminathan, B. M. Craven, and R. K. McMullan, Acta Crystallogr., Sect. B: Struct. Sci. B40, 300 (1984).
33. R. Dovesi, V. R. Saunders, C. Roetti, M. Caus̀, N. Harrison, R. Orlando, and E. Apr̀, CRYSTAL98-Users Manual, 1.0 ed. (Theoretical Chemistry Group of Torino, Italy/CCLRC Daresbury Laboratory, England, 1998).
34. A. J. Thakkar, T. Koga, M. Saito, and R. E. Hoffmeyer, Int. J. Quantum Chem., Quantum Chem. Symp. 27, 343 (1993).
35. M. A. Spackman and A. S. Mitchell, Phys. Chem. Chem. Phys. 3, 1518 (2001).
36. R. K. McMullan, Å. Kvick, and P. Popelier, Acta Crystallogr., Sect. B: Struct. Sci. B48, 726 (1992).
37. G. A. Jeffrey, J. R. Ruble, R. K. McMullan, and J. A. Pople, Proc. R. Soc. London, Ser. A 414, 47 (1987).
38. A. E. Whitten, P. Turner, R. O. Piltz, W. T. Klooster, and M. A. Spackman (unpublished).
39. E. D. Stevens, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B34, 544 (1978).
40. R. Destro, P. Roversi, M. Barzaghi, and R. E. Marsh, J. Phys. Chem. A 104, 1047 (2000).
41. C. Gatti, TOPOND-98 Users Manual (CNR-CSRSRC, Milano, Italy, 1998).
42. A. M. Pendas, V. Luana, L. Pueyo, E. Francisco, and P. Mori-Sanchez, J. Chem. Phys. 117, 1017 (2002).
43. R. Restori, Chem. Phys. 143, 57 (1990).
44. R. F. Stewart, Chem. Phys. Lett. 65, 335 (1979).