Ab Initio calculations on normal mode vibrations and The raman and IR spectra of the [B3O6]3- metaborate ring

Journal of Physical Chemistry A

Volumn 101, Issue 5, 1997, Pages 937-940

  Wu, Kechen ^a   Lee, Soo Y ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTAL LATTICES; CRYSTALS; FREQUENCIES; INFRARED RADIATION; LATTICE VIBRATIONS; MATHEMATICAL MODELS; RAMAN SCATTERING;

AB INITIO CALCULATIONS; CUTOFF FREQUENCY; HARTREE FOCK LEVEL; INFRARED SPECTRA; METABORATE RING; NORMAL MODE VIBRATIONS;

BORON COMPOUNDS;

EID: 0030784350     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962388j     Document Type: Article

References (23)

1. Shelton, D. P.; Rice, J. E. Chem. Rev. 1994, 94, 3.
2. Ratner, M. A. Int. J. Quant. Chem. Special Issue Molec. Nonlinear Opt. 1992, 43.
3. See, for example: Nobutoki, H.; Koezuk, H. J. Phys. Chem. 1996, 16, 645.
4. Papodopoulos, M. G.; Willetts, A.; Handy, N. C.; Underhill, A. E. Mol. Phys. 1996, 88, 1063.
5. Kirtman, B.; Champagne, B.; André, J. J. Chem. Phys. 1996, 104, 4125.
6. Champagne, B.; Perpète, E.; André, J. J. Chem. Soc., Faraday Trans. 1995, 91, 1641.
7. Champagne, B.; Perpète, E.; André, J. J. Chem. Phys. 1994, 101, 10796.
8. Cohen, M. J.; Willets, A., Amos, R. D.; Handy, N. C. J. Chem. Phys. 1994, 100, 4467.
9. Bishop, D. M.; Kirtman, B.; Kurtz, H. A.; Rice, J. E. J. Chem. Phys. 1993, 98, 8024.
10. Bishop, D. M.; Kirtman, B. J. Chem. Phys. 1991, 95, 2646.
11. Kirtman, B.; Bishop, D. M. Chem. Phys. Lett. 1990, 175, 601.
12. Bishop, D. M.; Kirtman, B. J. Chem. Phys. 1992, 97, 5255.
13. Wu, K.; Chen, C. Appl. Phys. 1992, A54, 209.
14. Lai, X.; Wu, G. Spectrochim. Acta 1987, 43A, 1421.
15. Lu, J.; Lan, G.; Li, B.; Yang, Y.; Wang, H.; Wu, B. J. Phy. Chem. Solids 1988, 49, 519.
16. Voronko, Y. K.; Gorbachev, A. V.; Osiko, V. V.; Sobol, A. A.; Feigelson, R. S.; Route, R. K. J. Phys. Chem. Solids 1993, 54, 1579.
17. Hong, S.; Wu, B. Chin. Phys. Lett. 1995, 12, 366.
18. Frohlich, R. Z. Kristall. 1984, 168, 109.
19. Gaussian 94, Revision B.3, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1995.
20. Unichem 3.0, Cray Research, Inc., 1995.
21. Chantry, G. W. In The Raman Effect; Anderson, A., Ed.; Marcel Dekker: New York, 1971; Vol. 1, Chapter.2.
22. Kato, K. IEEE J. Quantum Elect. 1986, 22, 1013.
23. Wu, K.; Chen, C. Chem. Phys. Lett. 1992, 196, 62.