Molecular design for organic nonlinear optics: Polarizability and hyperpolarizabilities of furan homologues investigated by ab initio molecular orbital method

Journal of Physical Chemistry A

Volumn 104, Issue 20, 2000, Pages 4723-4734

  Kamada, Kenji ^a   Ueda, Minoru ^a   Nagao, Hidemi ^a,b   Tawa, Keiko ^a   Sugino, Takushi ^a   Shmizu, Yo ^a   Ohta, Koji ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b KANAZAWA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRON ENERGY LEVELS; HYDROCARBONS; OPTICAL KERR EFFECT; PERTURBATION TECHNIQUES; SELENIUM COMPOUNDS; TELLURIUM COMPOUNDS;

EFFECTIVE CORE POTENTIAL (ECP) METHOD; ORGANIC NONLINEAR OPTICS;

NONLINEAR OPTICS;

EID: 0033741386     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp993806y     Document Type: Article

References (32)

1. Prasad, P. N.; Williams, D. J. Introduction to Nonlinear Optical Effects in Molecules and Polymers; John Wiley & Sons: New York, 1991.
2. Suzuki, H.; Nakamura, T.; Sakaguchi, T.; Ohta, K. J. Org. Chem. 1995, 60, 5274.
3. Sugino, T.; Hashimoto, H.; Muguruma, Y.; Kambe, N.; Sonoda, N.; Sakaguchi, T.; Miya, M.; Ohta, K. Main Group Chem., 1996, /, 325.
4. Kamada, K.; Ueda, M.; Sakaguchi, T.; Ohta, K.; Fukumi, T. Chem. Phys. Lett. 1996, 249, 329.
5. Kamada, K.; Ueda, M.; Sakaguchi, T.; Ohta, K.; Fukumi, T. Chem. Phys. Lett. 1996, 263, 215; 1997, 267, 402 (erratum).
6. Kamada, K.; Ueda, M.; Sakaguchi, T.; Ohta, K.; Fukumi, T. J. Opt. Soc. Am. B 1998, 15, 838.
7. Kamada, K.; Ueda, M.; Ohta, K.; Wang, Y.; Ushida, K.; Tominaga, Y. J. Chem. Phys. 1998, 709, 10948.
8. Kamada, K.; Sugino, T.; Ueda, M.; Tawa, K.; Shimizu, Y.; Ohta, K. Chem. Phys. Lett. 1999, 302, 615.
9. Ohta, K.; Fukumi, T.; Sakaguchi, T. Mol. Cryst. Liq. Ctyst. Sci. Technol, Sect. B: Nonlinear Opt. 1994, 6B, 215.
10. Ohta, K.; Sakaguchi, T.; Kamada, K.; Fukumi, T. Chem. Phys. Lett. 1997, 274, 306.
11. Kamada, K.; Ueda, M.; Nagao, H.; Tawa, K.; Sugino, T.; Shimizu, Y.; Ohta, K. Int. J. Quantum Chem. 1998, 70, 737.
12. Frisch, M. J.; Tmcks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision G.l; Gaussian, Inc.: Pittsburgh, PA, 1992.
13. Kama, S. P.; Dupuis, M.; Perrin, E.; Prasad, P. N. J. Chem. Phys. 1990, 92, 7418;
14. Kama, S. P.; Dupuis, M. Chem. Phys. Lett. 1990, 171, 201.
15. Kama, S. P.; Perrin, E.; Prasad, P. N.; Dupuis, M. J. Phys. Chem. 1991, 95, 4329.
16. Sugino, T.; Kambe, N.; Sonoda, N.; Sakaguchi, T.; Ohta, K. Chem. Phys. Lett. 1996, 251, 125.
17. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
18. Hinchliffe, A. Ab Initia Determination of Molecular Properties; Adam Hilgar: Bristol, 1987.
19. Dykstra, C. E. Ab Initio Calculation of the Structures and Properties of Molecules; Elsevier: Amsterdam, 1988.
20. Christiansen, O.; Halkier, A.; Jørgensen, P. Chem. Phys. Lett. 1997, 281, 439.
21. Murphy, W. F. J. Chem. Phys. 1977, 67, 5877.
22. Prasad, P. N.; Williams, D. J. Introduction to Nonlinear Optical Effects in Molecules and Polymers; John Wiley and Sons: New York, 1991 ; p 56.
23. Keshari, V.; Wijekoon, W. M. K. P.; Prasad, P. N.; Kama, S. P. J. Phys. Chem. 1995, 99, 9045.
24. Varsanyi, G.; Nyuldszi, L.; Veszpremi, T.; Narisawa, T. J. Chem. Soc., Perkin Trans. 2 1982, 761.
25. Morrell, J. A.; Albrecht, A. C.; Levin, K. H.; Tang, C. L. J. Chem. Phys. 1979, 71, 5063.
26. Larsen, H.; Hatlig, C.; Olsen, J.; Jørgensen, P. Chem. Phys. Lett. 1998, 297, 536.
27. Ohta, K.; Tanaka, T.; Kiyohara, K.; Tawa, K.; Kamada, K. Synth. Met., submitted for publication.
28. Klinkhammer, K. W.; Pyykko, P. Inorg. Chem. 1995, 34, 4134.
29. Kello, V.; Sadlej, A. J. J. Chem. Phys. 1990, 93, 8122.
30. Visscher, L.; Saue, T.; Oddershede, J. Chem. Phys. Lett. 1997,274, 181.
31. Nakano, M.; Okumura, M.; Yamaguchi, K.; Fueno, T. Mol. Cryst. Liq. Cryst. Sci. Technol., Section A: Mol. Cryst. and Liq. 1990, 182A, I.
32. Bredas, J. L.; Adant, C.; Tackx, P.; Persoon, A.; Pierce, B. M. Chem. Rev. 1994, 94, 243.