7 simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AMI model investigation of 3-methyl-4-nitroaniline crystal

Journal of Physical Chemistry A

Volumn 105, Issue 8, 2001, Pages 1366-1370

  Gastet, Frédéric ^a   Champagne, Benoît ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UMR 5803   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMOPHORES; CRYSTALLOGRAPHY; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR ORIENTATION; NONLINEAR OPTICS;

CRYSTAL NONLINEAR SUSCEPTIBILITY; METHYL NITROANILINE CRYSTAL; SEMIEMPIRICAL MODEL;

MOLECULAR CRYSTALS;

EID: 0035280793     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003746s     Document Type: Article

References (49)

1. Kanis, D. R.; Ratner, M. A.; Marks, T. J. Chem. Rev. 1994, 94, 195.
2. Brédas, J. L.; Adam, C.; Tackx, P.; Persoons, A.; Pierce, B. M. e Chem. Rev. 1994, 94, 243.
3. Kirtman, B.; Champagne, B. Int. Rev. Phys. Chem. 1997, 16, 389.
4. Champagne, B.; Kirtman, B. In Nonlinear Optical Materials; Nalwa, H. S., Ed.; Handbook of Advanced Electronic and Photonic Materials and Devices, Vol. 9; Academic Press: New York, 2001; Chapter 2, p 63.
5. Chemla, D. S.; Oudar, J. L.; Jerphagnon, J. Phys. Rev. B 1975, 12, 4534.
6. Zyss, J.; Oudar, J. L. Phys. Rev. A 1982, 26, 2028.
7. Zyss, J.; Berthier, G. J. Chem. Phys. 1982, 77, 3635.
8. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
9. Amovilli, C.; Barone, V.; Cammi, R.; Cancès, E.; Cossi, M.; Menucci, B.; Pomelli, C. S.; Tomasi, J. Adv. Quantum Chem. 1999, 32, 227.
10. Champagne, B.; Mennucci, B.; Cossi, M.; Cammi, R.; Tomasi, J. Chem. Phys. 1998, 238, 153.
11. Cammi, R.; Mennucci, B.; Tomasi, J. J. Am. Chem. Soc. 1998, 120, 8834.
12. Luo, Y.; Norman, P.; Ågren, H. J. Am. Chem. Soc. 1998, 120, 1188.
13. Larsson, P. E.; Kristensen, L. M.; Mikkelsen, K. V. Int. J. Quantum Chem. 1999, 75, 449.
14. Champagne, B.; Jacquemin, D.; Andre, J. M. In Nonlinear Optical Properties of Organic Materials VIII; Möhlmann, G. R., Ed.; SPIE Proceedings; SPIE: Bellingham, WA, 1995; No. 2527, p 71.
15. Otto, P.; Gu, F. L.; Ladik, J. J. Chem. Phys. 1999, 110, 2717.
16. Kirtman, B.; Gu, F. L.; Bishop, D. M. J. Chem. Phys. 2000, 113, 7 1294.
17. Yasukawa, T.; Kimura, T.; Uda, M. Chem. Phys. Lett. 1990, 169, 259.
18. Di Bella, S.; Ratner, M. A.; Marks, T. J. J. Am. Chem. Soc. 1992, 114, 5849.
19. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
20. Dykstra, C. E. J. Comput. Chem. 1988, 9, 476.
21. van Duijnen, P. Th.; de Vries, A. H. Int. J. Quantum Chem. 1995, 829, 523.
22. Munn, R. W. Mol. Phys. 1996, 89, 555.
23. Kirtman, B.; Dykstra, C. E.; Champagne, B. Chem. Phys. Lett. 1999, 305, 132.
24. Reis, H.; Papadopoulos, M. G.; Hättig, C.; Angyan, J. G.; Munn, R. W. J. Chem. Phys. 2000, 112, 6161.
25. Hamada, T. J. Phys. Chem. 1996, 100, 8777.
26. Hamada, T. J. Phys. Chem. 1996, 100, 19344.
27. Cohen, H. D.; Roothaan, C. C. J. J. Chem. Phys. 1965, 43, S34.
28. AMPAC 6.0; Seitlichem, 7204 Mullen, Shawnee, KS 66216, 1997.
29. Kurtz, H. A.; Stewart, J. J. P.; Dieter, K. M. J. Comput. Chem. 1990, 11, 82.
30. See for instance: Langhoff, P. W.; Karplus, M.; Hurst, R. P. J. Chem. Phys. 1966, 44, 505.
31. Caves, T. C.; Karplus, M. J. Chem. Phys. 1969, 50, 3649.
32. Dykstra, C. E.; Jasien, P. G. Chem. Phys. Lett. 1984, 109, 388.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, L; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
34. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
35. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
36. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
37. Hurst, G. J. B.; Dupuis, M.; Clementi, E. J. Chem. Phys. 1988, 89, 385.
38. Perez, J.; Dupuis, M. J. Phys. Chem. 1991, 95, 6525. Only the diffuse D functions have been considered. Their exponents have been fixed at 0.05, 0.07, and 0.10 for carbon, nitrogen, and oxygen atoms, respectively.
39. Davis, P. J.; Rabinowitz, P. Numerical Integration; Blaisdell Publishing Co.; London, 1967; p 166.
40. And, for an example: Jacquemin, D.; Champagne, B.; André, J. M. Int. J. Quantum Chem. 1997, 65, 679.
41. Lipscomb, G. F.; Garito, A. F.; Narang, R. S. J. Chem. Phys. 1981, 75, 1509.
42. Kirtman, B.; Toto, J. L.; Robins, K. A.; Hasan, M. J. Chem. Phys. 1995, 102, 5350.
43. Champagne, B.; Jacquemin, D.; André, J. M.; Kirtman, B. J. Chem. Phys. A 1997, 101, 3158.
44. Weniger, E. J.; Kirtman, B. Computers and Mathematics with Applications. Submitted for publication.
45. Bishop, D. M.; Gu, F. L. Chem. Phys. Lett. 2000, 317, 322.
46. Sim, F.; Chin, S.; Dupuis, M.; Rice, J. E. J. Phys. Chem. 1993, 97, 1158.
47. See Table XX of ref 4.
48. Roberts, D. A. IEEE J. Quantum Elect. QE 1992, 28, 2057.
49. Mito, A.; Hagimoto, K.; Takahashi, C. Nonlinear Opt. 1995, 13, 3.