Structural, rotational, and vibrational properties of mixed ionized boron-nitrogen clusters BnNn+ (n = 3-10)

Journal of Physical Chemistry A

Volumn 104, Issue 24, 2000, Pages 5855-5860

  Giuffreda, M G ^a   Deleuze, M S ^a   Francois, J P ^a  

^a HASSELT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COMPOSITION EFFECTS; INFRARED SPECTROSCOPY; IONIZATION; MOLECULAR ORIENTATION; MOLECULAR SPECTROSCOPY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS;

DENSITY FUNCTIONAL THEORY (DFT); VIBRATIONAL SPECTROSCOPY;

BORON COMPOUNDS;

EID: 0033707323     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp994450t     Document Type: Article

References (37)

1. Gmelins Handbook of Inorganic Chemistry, 8th ed.; Springier: Berlin, 1988;
2. Boron compounds, 3rd suppl.. Vol. 3.
3. Paine, R. T.; Narula, C. K. Chem. Rev. 1990, 90, 73.
4. Demazeau, G. Diamond Relat. Mater. 1995, 4, 284.
5. Komatsu, S.; Yarbrough, W.; Moriyoshi, Y. J. Appl. Phys. 1997, 81, 7798 and references therein.
6. La Placa, S. J.; Roland, P. A.; Wynne, J. J. Chem. Phys. Lett. 1992, 190, 163.
7. Xia, X.; Jelski, D. A.; Bowser, J. R.; George, T. F. J. Am. Chem. Soc. 1992, 114, 6493.
8. Jensen, F.; Toftlund, H. Chem. Phys. Lett. 1993, 201, 89.
9. Martin, J. M. L.; Francois, J. P.; Gijbels, R. J. Chem. Phys. 1989, 90, 6469.
10. Martin, J. M. L.; Lee, T. J.; Scuseria, G. E.; Taylor, P. R. J. Chem. Phys. 1992, 97, 6549.
11. Slanina, Z.; Martin, J. M. L.; Francois, J. P.; Gijbels, R. Chem. Phys. Lett. 1993, 207, 54.
12. Andrews, L.; Hassanzadeh, P.; Burkholder, T. R.; Martin, J. L. M. J. Chem. Phys. 1993, 98, 922.
13. Martin, J. M. L.; Taylor, P. R.; Francois, J. P.; Gijbels, R. Chem. Phys. Lett. 1994, 222, 517.
14. Martin, J. M. L.; Slanina, Z.; Francois, J. P.; Gijbels, R. Mol. Phys. 1994, 82, 155.
15. Peterson, K. A. J. Chem. Phys. 1995, 702, 262.
16. Hassanzadeh, P.; Andrews, L. J. Phys. Chem. 1992, 96, 9177.
17. Knight, L. B.; Hill, D. W.; Kirk, T. J.; Arlington, C. A. J. Phys. Chem. 1992, 96, 555.
18. Sutjianto, A.; Pandey, R.; Recio, M. J. Int. J. Quantum Chem. 1994, 52, 199.
19. Martin, I. M. L.; El-Yazal, J.; Francois, J. P.; Gijbels, R. Chem. Phys. Lett. 1995, 232, 289.
20. Møller, C.; Plesset, M. S. Phys. Rev. 1934,46, 618.
21. Binkley, J. S.; Pople, J. A. Int. J. Quantum Chem. 1975, 9, 229.
22. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, 10, 1.
23. (a) Raghavachari, K.; Trucks, G. W.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1989,157,479.
24. (b) Hample, C.; Peterson, K.; Wemer, H. J. Chem. Phys. Lett. 1992, 790,1.
25. (c) Lee, J. T.; Scuseria, E. G. Achieving Chemical Accuracy with Coupled-Cluster Theory. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Klmver: Dordrecht, 1995.
26. Martin, J. M. L.; El-Yazal, J.; Francois, J. P. Client. Phys. Lett. 1996, 248, 95.
27. Becke, A. D. Chem. Phys. 1993, 98, 5648.
28. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
29. Becker, S.; Dietze, H.-J. Int. J. Mass. Spectrom. Ion Process. 1986, 73, 157.
30. Lee, C.; Yana, W.; Pair, R. G. Phys. Rev. 1988, 37B, 785.
31. Becke, A. D. Chem. Phys. 1988, 88, 1053.
32. Kohn, W.; Sham L. J. Phys. Rev. 1965, 140. 1133.
33. Giuffreda, M. G.; Deleuze, M. S.; Francois, J.-P. J. Phys. Chem. 1999, 103, 5137.
34. Caussian 98 (Revision A.6); Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery Jr., 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.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AI-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challaeombe, 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, Inc.: Pittsburgh, PA, 1998.
35. Jahn, H. A.; Teller, E. Proc. R. Soc. 1937, A161, 220.
36. Herzberg, G. Molecular Spectra and Molecular Structure. Infrared and Roman Spectra of Polyatomic Molecules; van Nostrand Reinhold: New York, 1945.
37. Kroto, H. \V. Molecular Rotation Spectra; Dover Publications: New York, 1992.