Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

Journal of Computational Chemistry

Volumn 26, Issue 4, 2005, Pages 384-388

  Carbonniere, Philippe ^a,b   Lucca, Tecla ^a   Pouchan, Claude ^b   Rega, Nadia ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

B3LYP density functional; Basis sets; Hybrid force fields; Performances; Vibrational frequencies

Indexed keywords

AMINES; BENZENE; FORMALDEHYDE; HARMONIC ANALYSIS; PROBABILITY DENSITY FUNCTION; RESONANCE;

B3LYP DENSITY FUNCTIONAL; BASIS SETS; HYBRID FORCE FIELDS; PERFORMANCES; VIBRATIONAL FREQUENCIES;

MOLECULAR VIBRATIONS;

EID: 14744274884     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20170     Document Type: Article

References (33)

1. Barone, V. J Chem Phys, 2005, 122, 014108.
2. Gaw, J. F.; Willet, A.; Green, W. H.; Handy, N. C. In Advances in Molecular Vibrations and Collision Dynamics; Bowman, J. M., Ed.; JAI Press: Greenwich, CT, 1990.
3. Martin, J. M. L. POLYAD, A Program for Vibrational Anharmonic Spectroscopy of Asymmetric and Symmetric Top Molecule; Weizmann Institue of Science: Rechovot, 1997.
4. Martin, J. M. L.; Lee, T. L.; Taylor, P. R.; Francois, J. P. J Chem Phys 1995, 103, 2589.
5. Dressier, S.; Thiel, W. Chem Phys Lett 1997, 273, 71.
6. Sinnokrot, M. O.; Sherill, C. D. J Chem Phys 2001, 115, 2439.
7. Neugebauer, J.; Hess, B. A. J Chem Phys 2003, 118, 7215.
8. Miani, A.; Canè, E.; Palmeri, P.; Trombetti, A.; Handy, N. C. J Chem Phys 2000, 112, 248.
9. Burel, R.; Handy, N. C.; Carter, S. Spectrochim Acta A 2003, 59, 1881.
10. Boese, A. D.; Martin, J. M. L. J Phys Chem A 2004, 108, 3085.
11. Barone, V. J. Phys Chem A 2004, 108, 4146.
12. Barone, V. Chem Phys Lett 2004, 383, 528.
13. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
14. Dirac, P. A. M. Proc Cambridge Philos Soc 1930, 26, 376.
15. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
16. Becke, A. D. Phys Rev A 1988, 38, 3098.
17. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
18. Perdew, J. P. Phys Rev B 1986, 33, 8822.
19. Becke, A. D. J Chem Phys 1993, 98, 5648.
20. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frish, M. J. J Phys Chem 1994, 98, 11623.
21. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J Chem Phys 1998, 109, 6264.
22. Boese, A. D.; Martin, J. M. L.; Handy, N. C. J Chem Phys 2003, 119, 3005.
23. Martin, J. M. L.; Lee, T. J.; Taylor, P. R. J Mol Spectros 1993, 160, 105.
24. Martin, J. M. L.; Francois, J. P.; Gijbels, R. J Mol Spectros 1994, 168, 363.
25. De Oliveira, G.; Martin, J. M.L.; Silwal, I. K. C.; Liebman, J. F. J Comput Chem 2001, 13, 1297.
26. Martin, J. M. L.; Taylor, P. R.; Lee, T. J. Chem Phys Lett 1997, 275, 414.
27. Boese, A. D.; Martin, J. M. L. J Phys Chem A 2004, 108, 3085.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A. Gaussian 03, Revision C.02; Gaussian Inc.: Wallingford, CT, 2004.
29. Schneider, W.; Thiel, W. Chem Phys Lett 1989, 157, 367.
30. Halls, M. D.; Schlegel, H. B. J Chem Phys 1999, 111, 8819.
31. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J Phys Chem A 2003, 107, 1384.
32. Martin, J. M. L.; Van Alsenoy, C. J Phys Chem 1996, 100, 6973.
33. Barone, V.; Festa, G.; Grandi A.; Rega, N.; Sanna, N. Chem Phys Lett 2004, 388, 279.