Effects of wave function modifications on calculated carbon-hydrogen bond lengths

Journal of Molecular Structure: THEOCHEM

Volumn 760, Issue 1-3, 2006, Pages 21-27

  Lopes, Kelson C ^b   Ramos, Mozart N ^a   Monte, Silmar A Do ^b   Ventura, Elizete ^b   Araújo, Regiane C M U ^b  

^a FEDERAL UNIVERSITY OF PERNAMBUCO   (Brazil)

^b FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

Author keywords

Ab initio methods; C H bond length; Chemometric techniques; Factorial design; Principal components

Indexed keywords

EID: 33644831249     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.10.029     Document Type: Article

References (23)

1. L. Andrews, G.L. Johnson, and B.J. Kelsall J. Chem. Phys. 76 1982 5767
2. G.W. Bryant, D.F. Eggers, and R.O. Watts J. Chem. Soc., Faraday Trans. 2 84 1988 1443
3. A.C. Legon, P.D. Aldrich, and W.H. Flygare J. Chem. Phys. 75 1981 625
4. L. Andrews, and G.L. Johnson J. Phys. Chem. 86 1982 3380
5. L. Andrews, and G.L. Johnson J. Phys. Chem. 86 1982 3374
6. R.C.M.U. Araújo, J.B.P. da Silva, and M.N. Ramos Spectrochim. Acta 51A 1995 821
7. K.C. Lopes, F.S. Pereira, M.N. Ramos, and R.C.M.U. Araújo Spectrochim. Acta 57A 2001 1339
8. K.C. Lopes, F.S. Pereira, R.C.M.U. Araújo, and M.N. Ramos J. Mol. Struct. 565 2001 417
9. A.K. Chandra, P. Sourav, A.C. Limaye, and S.R. Gadre Chem. Phys. Lett. 247 1995 95
10. A.K. Chandra, and M.T. Nguyen Chem. Phys. 232 1998 299
11. C. Moller, and M.S. Plesset Phys. Rev. 46 1934 618
12. A.D. Becke J. Chem. Phys. 98 1993 5648
13. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
14. G.E.P. Box, W.G. Hunter, and J.S. Hunter Statistical for Experimenters 1978 Wiley New York (Chapters 10 and 11)
15. K.V. Mardia, J.T. Kent, and J.M. Bibby Multivariate Analysis 1979 Academic Press London (Chapter 8)
16. J.B.P. da Silva, B. de Barros Neto, M.N. Ramos, and R.E. Bruns Chemom. Intell. Lab. Syst. 44 1988 187 195
17. J.B.P. da Silva, M.N. Ramos, and R.E. Bruns Spectrochim. Acta, Part A 53 1997 733 747
18. M.N. Ramos, J.B.P. da Silva, and R.E. Bruns Spectrochim. Acta, Part A 53 1997 1563 1579
19. I.S. Scarminio, and R.E. Bruns Trends Anal. Chem. 8 1989 326 327
20. B. de Barros Neto, I.S. Scarminio, and R.E. Bruns Planejamento e Otimização De Experimentos 1995 Edunicamp Campinas, Brasil
21. Ein*Sight 3.0 Infometrix, 2200 Sixth Avenue, Suíte 833, Seattle, WA 98121.
22. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 98W (revision A11.2), Gaussian Inc., Pittsburgh, PA, 2001.
23. M.N. Ramos, K.C. Lopes, A.M. Tavares, E. Ventura, S.A. do Monte, R.C.M.U. Araújo, Submitted for publication.