A statistical approach of density functional effects on the vibrational frequencies and infrared intensities of CH3F

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 54, Issue 6, 1998, Pages 831-841

  Nascimento, Idelazil C ^a   De Oliveira, Anselmo E ^a   Bruns, Roy E ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Density functional; Factorial design; Infrared intensities; Principal component analysis; Vibrational frequencies

Indexed keywords

EID: 0345515098     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(98)00007-9     Document Type: Article

References (25)

1. A.L.M.S. de Azevedo, B. de Barros Neto, I.S. Scarminio, A.E. Oliveira, R.E. Bruns, J. Comput. Chem. 17 (1996) 167.
2. J.B.P. da Silva, M.N. Ramos, R.E. Bruns, Spectrochim. Acta Part A 53A (1997) 733.
3. (a) R.E. Bruns, P.H. Guadagnini, I.S. Scarminio, B. de Barros Neto, J. Mol. Struct. (THEOCHEM) 397 (1997) 197;
4. (b) A.E. Oliveira, R.E. Bruns, J. Mol. Struct. (THEOCHEM) 397 (1997) 187.
5. G.E.P. Box, W.S. Hunter, J.S. Hunter, Statistics for Experimenters, Wiley, New York, 1978.
6. K.V. Mardia, J.T. Kent, J.M. Bibby, Multivariate Analysis, Ch. 8, Academic Press, London, 1979, p. 213.
7. E. Suto, M.M.C. Ferreira, R.E. Bruns, J. Comp. Chem. 12 (1991) 885.
8. F.P.S.C. Gil, A.M. Amorim da Costa, R.E. Bruns, J.J.C. Teixeira-Dias, J. Phys. Chem. 99 (1995) 634.
9. G.M. Barrow, D.C. McKean, Proc. R. Soc. London 213A (1952) 27.
10. J.W. Russell, C.D. Needham, J. Overend, J. Chem. Phys. 45 (1966) 3383.
11. S. Kondo, S. Saëki, J. Chem. Phys. 76 (1982) 809.
12. C. Dilauro, I.M. Mills, J. Mol. Spectrosc. 21 (1966) 386.
13. J. Duncan, D.C. McKean, G.K. Spiers, Mol. Phys. 24 (1972) 553.
14. S. Sosa, H.B. Schlegel, J. Chem. Phys. 86 (1987) 6937.
15. E. Suto, H.P. Martins Filho, R.E. Bruns, J. Mol. Struct. (THEOCHEM) 282 (1993) 81.
16. C.F. Blom, A. Muller, J. Mol. Spectrosc. 70 (1978) 449.
17. W.B. Person, Prediction of infrared intensities by transfer of atomic polar tensors, in: W.B. Person and G. Zerbi (Eds.), Vibrational Intensities in Infrared and Raman Spectroscopy, Ch. 14, Elsevier, Amsterdam, 1982, p. 269.
18. J.H. Newton, W.B. Person, J. Chem. Phys. 64 (1976) 3036.
19. W.B. Person, J. Overend, J. Chem. Phys. 66 (1977) 1442.
20. B.G. Johnson, P.M. Gill, J.A. Pople, J. Chem. Phys. 98 (1993) 5612.
21. C.H. Choi, M. Kertesz, J. Phys. Chem. 100 (1996) 16530.
22. D.P. Chong, A.V. Bree, Chem. Phys. Lett. 210 (1993) 443.
23. D.P. Chong, D. Papousek, Chem. Phys. Lett. 193 (1992) 399.
24. D.K.W. Hok, R. Neumann, N.C. Handy, J. Phys. Chem. 100 (1996) 6225.
25. Gaussian 94, Revision D.2, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, E.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Orates, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Pittsburgh PA, 1995.