Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 1, 2001, Pages 38-42

  Cundari, Thomas R ^b   Kurtz, Henry A ^b   Zhou, Tie ^a,b  

^a UNIVERSITY OF WYOMING   (United States)

^b University of Memphis   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0346454741     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0000530     Document Type: Article

References (30)

1. (a) ACS Symposium Series 455; Marder, S. R., Sohn, J. E., Stucky, G. D., Eds.; American Chemical Society: Washington, DC, 1991.
2. (b) Kurtz, S. K. In Nonlinear Optical Materials - Laser Handbook; Arecchi, F. T, Schultz-DuBois, E. O., Eds.; North-Holland: Amsterdam, 1972; Vol. 1, p 923.
3. (c) Singh, S. In Handbook of Laser Science and Technology, Weber, M. J., Ed.; CRC Press: Bota Raton, FL, 1986; Vol. 3. p 3.
4. (a) Franken, P. A.; Hill, A. E.; Peters, C. W. Phys. Rev. Lett. 1961, 7, 118.
5. (b) Miller, R. C.; Kleinman, D. A.; Savage, A. Phys. Rev. Lett. 1963, 11, 146.
6. (c) Miller, R. C. Appl. Phys. Lett. 1964, 5, 17.
7. (d) Boyd, G. D.; Miller, R. C.; Nassau, K.; Bond, W. L.; Savage, A. Appl. Phys. Lett. 1964, 5, 234.
8. (e) Chen, C.; Liu, G. Annu. Rev. Mater. Sci. 1986, 16, 203.
9. For an application of molecular models to the study of nonlinear optical properties of inorganic solids see the works by Harrison and co-workers: (a) Munowitz, M.; Jarman, R. H.; Harrison, J. F. J. Phys. Chem. 1992, 96, 124. (b) Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1296. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1993, 5, 661. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1257.
10. For an application of molecular models to the study of nonlinear optical properties of inorganic solids see the works by Harrison and co- workers: (a) Munowitz, M.; Jarman, R. H.; Harrison, J. F. J. Phys. Chem. 1992, 96, 124. (b) Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1296. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1993, 5, 661. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1257.
11. For an application of molecular models to the study of nonlinear optical properties of inorganic solids see the works by Harrison and co- workers: (a) Munowitz, M.; Jarman, R. H.; Harrison, J. F. J. Phys. Chem. 1992, 96, 124. (b) Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1296. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1993, 5, 661. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1257.
12. For an application of molecular models to the study of nonlinear optical properties of inorganic solids see the works by Harrison and co- workers: (a) Munowitz, M.; Jarman, R. H.; Harrison, J. F. J. Phys. Chem. 1992, 96, 124. (b) Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1296. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1993, 5, 661. Munowitz, M.; Jarman, R. H.; Harrison, J. F. Chem. Mater. 1992, 4, 1257.
13. (a) Long, N. J. Angew. Chem., Int. Ed. Engl. 1995, 34, 21.
14. (b) Kanis, D. R.; Ratner, M. A.; Marks, T. J. Chem. Rev. 1994, 94, 195.
15. (c) Long, N. J. In Oploelectronic Properties of Inorganic Compounds; Roundhill, D. M., Fackler, J. P., Eds.; Plenum: New York, pp 107-168.
16. Chen, S.; Kurtz, H. A. J. Molecular Structure: THEOCHEM 1996, 388, 79.
17. (a) Cundari, T. R.; Kurtz, H. A.; Zhou, T. J. Phys. Chem. A 1998, 102, 2962.
18. (b) Cundari, T. R.; Kurtz, H. A.; Zhou, T. Chem. Phys. 1999, 240, 205.
19. (c) Cundari, T. R.; Kurtz, H. A.; Zhou, T. J. Phys. Chem. A 2000, 104, 4711.
20. Handbook of Chemistry and Physics, 78th ed.; CRC Press: Boca Raton, FL, 1997-1998.
21. (a) Karna, S. P.; Dupuis, M. J. Comput. Chem. 1991, 12, 487.
22. (b) Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1986, 85, 976.
23. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Gordon, M. S.; Nguyen, K. A.; Su, S.; Windus, T. L.; Elbert, S. T.; Montgomery, J.; Dupuis, M. J. Comput. Chem. 1993, 14, 1347.
24. Kurtz, H. A.; Dudis, D. S. In Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; Wiley-VCH: New York, 1998: Vol. 12, p 241.
25. (a) Krauss, M.; Stevens, W. J.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.
26. (b) Cundari, T. R.; Gordon, M. S. Coord. Chem. Rev. 1996, 147, 87.
27. Referred to as SBK(d) + Dyk-pdd' in ref 7a.
28. Dykstra, C. E.; Liu, S.-Y.; Malik, D. J. Adv. Chem. Phys. 1989, 75, 37.
29. Kestner, N. R.; Combariza, J. E. In Reviews in Computational Chemistry; Boyd, D. B., Lipkowitz, K. B., Eds.; Wiley-VCH: New York, 1999; Vol. 13, p 99.
30. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.