DFT quartic force field of acetonitrile by using a generalized least-squares procedure

Chemical Physics Letters

Volumn 393, Issue 1-3, 2004, Pages 92-97

  Carbonniere, P ^a   Begue D ^a   Pouchan, C ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ENERGY; FORCE; INTERMETHOD COMPARISON; TECHNIQUE; THEORY; VIBRATION;

EID: 3142568664     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.05.109     Document Type: Article

References (21)

1. Schatz G.C. Reaction and Molecular Dynamics. Lagana A., Riganelli A. Proceedings of the European School on Computational Chemistry, Perugia, Italy, July 1999. 2000;15-32 Springer, New York
2. Ewig C.S., Berry R., Dinur U., Hill J.R., Hwang M.J., Li H., Liang C., Mapple J., Peng Z., Stockfisch T.P., Thatcher T.S., Yan L., Ni X., Hagler A.T. J. Comput. Chem. 22:2000;1782
3. Xie T., Bowman J.M. J. Chem. Phys. 117:2002;10487
4. Carbonniere P., Bégué D., Dargelos A., Pouchan C. Chem. Phys. 300:2004;41
5. P. Carbonniere, D. Bégué, A. Dargelos, C. Pouchan, Computational Methods in Sciences and Engineering 2003, in: T.E. Simos (Ed.), 99, work scientific
6. Box G.E.P., Behnken D.W. Ann. Mat. Stat. 31:1960;838
7. REGRESS EGH, P. Carbonniere, D. Bégué, A. Dargelos, C. Pouchan - Laboratoire de Chimie Théorique et Physico-Chimie Moléculaire, UMR CNRS 5624, 2001
8. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007
9. Becke A.D. J. Chem. Phys. 98:1993;5648
10. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785
11. Frisch M.J., et al. GAUSSIAN 98, Revision A.7. 1998;Gaussian Inc. Pittsburg, PA
12. Maple J.R., Hwang M.J., Stockfisch T.P., Dinur U., Waldman M., Ewig C.S., Hagler A.T. J. Comput. Chem. 15:1994;162
13. Wilson E.B., Decius J.C., Cross P.C. Molecular Vibrations. 1995;Mc Graw-Hill, New York
14. Zaki K., Pouchan C. Chem. Phys. Lett. 236:1995;184
15. Papousek D., Aliev M.R. Molecular Vibrational-Rotational Spectra. 1982;Elsevier, Amsterdam
16. Henry L., Amat G. J. Mol. Spectrosc. 5:1960;319
17. Henry L., Amat G. J. Mol. Spectrosc. 15:1965;168
18. Pliva J. J. Mol. Spectrosc. 139:1990;278
19. Willetts A., Handy N.C. Chem. Phys. Lett. 235:1995;286
20. Le Guennec M., Wlodarczack G., Burie J., Demaison J. J. Mol. Spectrosc. 154:1992;305
21. Herzberg G.H. Molecular Spectra and Molecular Structure. vol. 2:1960;V.D. Nostrand Company Inc. New York