Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case

Chemical Physics Letters

Volumn 416, Issue 4-6, 2005, Pages 206-211

  Begue, Didier ^a   Carbonniere, Philippe ^a   Barone, Vincenzo ^b   Pouchan, Claude ^a  

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

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; FORMALDEHYDE; MATHEMATICAL MODELS; PHASE SHIFT; PROBABILITY DENSITY FUNCTION; PULSE CODE MODULATION; SOLVENTS;

ANHARMONIC SPECTRA; GAS PHASE; QUARTIC FORCE;

VIBRATION MEASUREMENT;

EID: 28444456421     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.09.099     Document Type: Article

References (29)

1. J.G. Kirkwood J. Chem. Phys. 2 1934 351
2. A.D. Buckingham Proc. Roy. Soc. A 248 1958 169
3. S. Wi, P. Pancoska, and T.A. Keiderling Biospectroscopy 4 1998 93
4. M. Simonetti, and C. Di Bello Biopolymers 62 2001 95
5. J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105 2005 2999
6. V. Barone, R. Improta, and N. Rega Theor. Chem. Acc. 111 2004 237
7. M. Cossi, N. Rega, G. Scalmani, and V. Barone J. Comput. Chem. 24 2003 669
8. M. Garcia-Viloca, K. Nam, C. Alhambra, and J. Gao J. Phys. Chem. A 108 2004 13501
9. M. Schmitz, and P. Tavan J. Chem. Phys. 121 2004 12233
10. N.R. Brinkmann, and I. Carmichael J. Phys. Chem. A 108 2004 9390
11. X. Assfeld, and J.L. Rivail Chem. Phys. Lett. 263 1996 100
12. M.P. Gaigeot, and M. Sprik J. Phys. Chem. B 107 2003 10344
13. M.W. Wong, K.B. Wiberg, and M. Frisch J. Chem. Phys. 95 1991 8991
14. J.L. Rivail, D. Rinaldi, and V. Dillet J. Chim. Phys. 95 1998 1818
15. C. Cappelli, C.O. Silva, and J. Tomasi J. Mol. Struct.: Theochem 544 2001 191
16. P.L. Silvestrelli, M. Bernasconi, and M. Parrinello Chem. Phys. Lett. 277 1997 478
17. T. Nakawaga, S. Kondo, and S. Saeki J. Chem. Phys. 76 1982 3860
18. P. Carbonnière, D. Bégué, A. Dargelos, and C. Pouchan Chem. Phys. 300 2004 41
19. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
20. P. Carbonniere, T. Lucca, C. Pouchan, N. Rega, and V. Barone J. Comput. Chem. 26 2005 384
21. A.D. Becke J. Chem. Phys. 98 1993 5648
22. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
23. J.B. Foresman, T.A. Keith, K.B. Wiberg, J. Snoonian, and M.J. Frisch J. Phys. Chem. 100 1996 16098
24. M.J. Frisch Gaussian 03, Revision C.02 2004 Gaussian, Inc. Wallingford, CT
25. V. Barone J. Chem. Phys. 122 2005 140108 and references therein
26. N. Gohaud, D. Bégué, C. Darrigan, and C. Pouchan J. Comp. Chem. 26 2005 743 and references therein
27. P_Anhar_v1.0 D. Bégué, N. Gohaud, C. Pouchan, FR 2606, UMR 5624, Université de Pau et des Pays de l'Adour, 2004.
28. P. Carbonniere, and V. Barone Chem. Phys. Lett. 392 2004 365
29. P. Carbonniere, and V. Barone Chem. Phys. Lett. 399 2004 226