Density functional theory predictions for small radicals containing boron and aluminium: Broken symmetry problems and solutions

Molecular Physics

Volumn 98, Issue 14, 2000, Pages 961-966

  Orlova, Galina ^a   Goddard, John D ^a  

^a UNIVERSITY OF GUELPH   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; BORON; CARRIER CONCENTRATION; CHEMICAL BONDS; FREE RADICALS; GROUND STATE; INFRARED SPECTROSCOPY; PERTURBATION TECHNIQUES; QUANTUM THEORY;

HARTREE-FOCK METHODS; KOHN-SHAM ORBITALS; SELECTED EXCHANGE-CORRELATION FUNCTIONALS; SPATIAL SYMMETRY BREAKING;

PROBABILITY DENSITY FUNCTION;

EID: 0034691920     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970050032819     Document Type: Article

References (26)

1. Kawaguchi, K., Hirota, E., and Yamada, C., 1981, Molec. Phys., 44, 509.
2. Adam, A. G., Merer, A. J., and Steunenberg, D. M., 1990, J. chem. Phys., 92, 2848.
3. Burkholder, T. R., and Andrews, L., 1991, J. chem. Phys., 95, 8697.
4. Andrews, L., Burkholder, T. R., and Yustein, J. T., 1992, J. phys. Chem., 96, 10182.
5. Serebrennikov, L. V., Osin, S. B., and Maltsev, A. A., 1982, J. molec. Struct., 81, 25.
6. Rozhanskii, I. L., Serebrennikov, L. V., and Shevel, V. F., ov, 1988, Zh. Fiz. Khim., 62, 2351 (Chem. Abs. 109:216869).
7. Lengsfield, B. H., and Liu, B., 1982, J. chem. Phys., 77, 6083.
8. Marshall, P., O'Connor, P. B., Chan, W.-T., Kristof, P. V., and Goddard, J. D., 1992, Gas-Phase Metal Reactions, edited by A. Fontijn (Amsterdam: North-Holland), pp. 147-177.
9. Nemukhin, A. V., and Almlöf, J., 1992, J. molec. Struct., 101, 253.
10. Ortiz, J. V., 1993, Chem. Phys. Lett., 214, 467.
11. Seeger, R., and Pople, J. A., 1977, J. chem. Phys., 66, 3045.
12. Crawford, T. D., Stanton, J. F., Allen, W. D., and Schaefer III, H. F., 1997, J. chem. Phys., 107, 10 626.
13. Allen, W. D., Horner, D. A., Dekock, R. L., Remington, R. B., and Schaefer III, H. F., 1989, Chem. Phys., 133, 11.
14. Bauernschmitt, R., and Ahlrichs, R., 1996, J. chem. Phys., 104, 9047.
15. Becke, A. D., 1995, Modern Electronic Structure Theory, Vol. 2, Advanced Series in Physical Chemistry, edited by D. R. Yarkony (Singapore: World Scientific), pp. 1022-1046.
16. Sherrill, C. D., Lee, M. S., and Head-Gordon, M., 1999, Chem. Phys. Lett., 302, 425.
17. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Zakrzewski, V. G., Montgomery, J. A., 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., Stefanow, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayaklara, A., Gonzalez, C., Challacombe, M., Gill, P. M. W., Johnson, B. G., Chen, W., Wong, M. W., Andres, J. L., Head-Gordon, M., Replogle, E. S., and Pople, J. A., 1998, Gaussian98 (Pittsburgh, PA: Gaussian, Inc.).
18. Slater, J. C., 1974, Quantum Theory of Molecular and Solids, Vol. 4, the Self-Consistent Field for Molecular and Solids (New York: McGraw-Hill).
19. Vosko, S. H., Wilk, L., and Nusair, M., 1980, Can. J. Phys., 58, 1200.
20. Becke, A. D., 1988, Phys. Rev. A, 38, 3098.
21. Lee, C., Yang, W., and Parr, R. G., 1988, Phys. Rev. B, 37, 785.
22. Stephens, P. J., Devlin, F. J., Chabalowski, C. F., and Frisch, M. J., 1994, J. phys. Chem., 98, 11 623.
23. Hehre, W. J., Ditchfield, R., and Pople, J. A., 1972, J. chem. Phys., 56, 2257.
24. Hariharan, P. C., and Pople, J. A., 1973, Theor. Chim. Acta, 28, 213.
25. Scott, A. P., and Radom, L., 1996, J. phys. Chem., 100, 16 502, and references therein.
26. Lide, D. R., 1992-1993, Handbook of Chemistry and Physics, 73rd Edn (Boca Raton, FL: CRC Press).