Electrostatic modeling of the linear optical susceptibilities of 2-methyl-4-nitroaniline, m-nitroaniline, 3-methyl-4-nitropyridine N-oxide and 2-carboxylic acid-4-nitropyridine-1-oxide crystals

Chemical Physics Letters

Volumn 487, Issue 4-6, 2010, Pages 256-262

  Kanoun, Mohammed Benali ^a   Botek, Edith ^a   Champagne, Benoît ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

DISTRIBUTION SCHEME; ELECTROSTATIC INTERACTIONS; ELECTROSTATIC MODELING; FIRST-PRINCIPLES CALCULATION; FREQUENCY DISPERSION; HEAVY ATOMS; LINEAR OPTICAL; LINEAR SUSCEPTIBILITY; LORENTZ; MOLECULAR POLARIZABILITIES; NITROANILINES; NITROPYRIDINE; OXIDE CRYSTALS; SUBMOLECULES;

CARBOXYLIC ACIDS; CRYSTALS; ELECTROSTATICS; NITROGEN COMPOUNDS; ORGANIC ACIDS; TENSORS;

ANILINE;

EID: 76449115820     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.01.021     Document Type: Article

References (46)

1. in: D.S. Chemla, J. Zyss (Eds.), Nonlinear Optical Properties of Organic Molecules and Crystals, Vols. 1 and 2, Academic, London, 1987.
2. Bosshard C., Sutter K., Prêtre P., Hulliger J., Flörsheimer M., Kaatz P., and Günter P. Organic Nonlinear Optical Materials (1995), Gordon and Breach, Basel
3. Champagne B., and Bishop D.M. Adv. Chem. Phys. 126 (2003) 41
4. B. Champagne, in: M. Springborg (Ed.), Chemical Modelling: Applications and Theory, Specialist Periodical Reports, Vol. 6, Royal Soc. Chem., 2009, p. 17.
5. Chemla D.S., Oudar J.L., and Jerphagnon J. Phys. Rev. B 12 (1975) 4534
6. Zyss J., and Oudar J.L. Phys. Rev. A 26 (1982) 2028
7. Munn R.W. Mol. Phys. 64 (1988) 1
8. Dykstra C.E. J. Comput. Chem. 9 (1988) 476
9. Hurst M., Munn M.W., and Morley J.O. J. Mol. Electron. 6 (1990) 15
10. P.Th. van Duijnen, A.H. de Vries, M. Swart, F. Grozema, J. Chem. Phys. 117 (2002) 8442.
11. Guillaume M., and Champagne B. Phys. Chem. Chem. Phys. 7 (2005) 3284
12. Mayer A., and Åstrand P.O. J. Phys. Chem. A 112 (2008) 1277
13. Bishop D.M., and Gu F.L. Chem. Phys. Lett. 317 (2000) 322
14. Korambath P.P., and Karna S.P. J. Phys. Chem. A 104 (2000) 4801
15. Maroulis G., Bégué D., and Pouchan C. J. Chem. Phys. 119 (2003) 794
16. Jackson K.A., Yang M., Chaudhuri I., and Frauenheim Th. Phys. Rev. A 71 (2005) 033205
17. Krishtal A., Senet P., Yang M., and Van Alsenoy C. J. Chem. Phys. 125 (2006) 034312
18. Botek E., Giribet C., Ruiz de Azua M., Negri R.M., and Bernik D. J. Phys. Chem. 112 (2008) 6992
19. Guillaume M., Champagne B., Bégué D., and Pouchan C. J. Chem. Phys. 130 (2009) 134715
20. Ferrero M., Rérat M., Orlando R., and Dovesi R. J. Comput. Chem. 29 (2008) 1450
21. Ferrero M., Rérat M., Kirtman B., and Dovesi R. J. Chem. Phys. 129 (2008) 244110
22. Kirtman B., Ferrero M., Rérat M., and Springborg M. J. Chem. Phys. 131 (2009) 044109
23. Munn R.W. Chem. Phys. 50 (1980) 119
24. Hurst M., and Munn R.W. J. Mol. Electron. 2 (1986) 35
25. Hurst M., and Munn R.W. J. Mol. Electron. 2 (1986) 43
26. Reis H., Papadopoulos M.G., Calaminici P., Jug K., and Köster A.M. Chem. Phys. 261 (2000) 359
27. Reis H., Makowska-Janusika M., and Papadopoulos M.G. J. Phys. Chem. B 108 (2004) 8931
28. Jayatilaka D., Munshi P., Turner M.J., Howard J.A.K., and Spackman M.A. Phys. Chem. Chem. Phys. 11 (2009) 7209
29. Whitten A.E., Jayatilaka D., and Spackman M.A. J. Chem. Phys. 125 (2006) 174505
30. Tsutsumi J., Yoshida H., Murdey R., Kato S., and Sato N. J. Phys. Chem. A 113 (2009) 32
31. Guillaume M., Botek E., Champagne B., Castet F., and Ducasse L. J. Chem. Phys. 121 (2004) 7390
32. Cheng W.-D., et al. J. Phys. Chem. B 108 (2004) 12658
33. Wu W., Wu D., Cheng W., Zhang H., and Dai J. Cryst. Growth Des. 7 (2007) 2317
34. Dunmur D.A. Mol. Phys. 23 (1972) 109
35. Cummins P.G., Dunmur D.A., Munn R.W., and Newham R.J. Acta Crystallogr., Sect. A: Found. Crystallogr. A32 (1976) 847
36. Reis H., Raptis S., Papadopoulos M.G., Janssen R.H.C., Theodorou D.N., and Munn R.W. Theor. Chem. Acc. 99 (1998) 384
37. Reis H., Papadopoulos M.G., and Munn R.W. J. Chem. Phys. 109 (1998) 6828
38. Reis H., Raptis S., and Papadopoulos M.G. Chem. Phys. 263 (2001) 301
39. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al., Gaussian 03, Revision C.02, Gaussian Inc., Wallingford CT, 2004.
40. Ferguson G., Glidewell C., Low J.N., Skakle J.M.S., and Wardell J.L. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 57 (2001) 315
41. Ploug-Sorensen G., and Andersen E.K. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 42 (1986) 1813
42. Shiro M., Yamakawa M., and Kubota T. Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 33 (1977) 1549
43. Morita R., Ogasawara N., Umegaki S., and Ito R. Jpn. J. Appl. Phys., Part 2 26 (1987) L1711
44. Grossman C.H., and Garito A.F. Mol. Cryst. Liq. Cryst. 168 (1989) 255
45. Carenco A., Jerphagnon J., and Perigaud A. J. Chem. Phys. 66 (1977) 3806
46. Zyss J., Chemla D.S., and Nicoud J.F. J. Chem. Phys. 74 (1981) 4800