An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to toluene, styrene and its 4-methyl derivative

Journal of Molecular Structure

Volumn 924-926, Issue C, 2009, Pages 493-503

  Borowski, Piotr ^a   Fernández Gómez, Manuel ^b   Fernández Liencres, Maria Paz ^b   Ruiz, Tomás Peña ^b   Rincón, Manuel Quesada ^b  

^a MARIA CURIE SK ODOWSKA UNIVERSITY   (Poland)

^b UNIVERSITY OF JAÉN   (Spain)

Author keywords

ESFF; Scaling procedures; SQM; Transferability; Vibrational spectra

Indexed keywords

ESFF; FREQUENCY FACTORS; HARMONIC VIBRATIONAL FREQUENCIES; IR SPECTRUM; LOCAL SCALING; METHYL DERIVATIVES; METHYLSTYRENE; PREDICTIVE CAPABILITIES; RMS DEVIATIONS; SCALING FACTORS; SCALING PROCEDURES; SPECTRAL RANGES; SQM; SQM METHODS; STRUCTURAL MOTIFS; TRANSFERABILITY; VIBRATIONAL MODES;

FULLERENES; MOLECULAR SPECTROSCOPY; STATISTICAL TESTS; STYRENE; TOLUENE; VIBRATIONAL SPECTRA;

INTELLIGENT CONTROL;

EID: 65049089401     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.12.005     Document Type: Article

References (28)

1. Pulay P., Fogarasi G., Pongor G., Boggs J.E., and Vargha A. J. Am. Chem. Soc. 105 (1983) 7037
2. Baker J., Jarzecki A.A., and Pulay P. J. Phys. Chem. 102 (1998) 1412
3. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
4. Yoshida H., Ehara A., and Matsuura H. Chem. Phys. Lett. 325 (2000) 477
5. Yoshida H., Takeda K., Okamura J., Ehara A., and Matsuura H. J. Phys. Chem. A 106 (2002) 3580
6. Borowski P., Fernández-Gómez M., Fernández-Liencres M.P., and Peña Ruiz T. Chem. Phys. Lett. 446 (2007) 191
7. Borowski P., Drzewiecka A., Fernández-Gómez M., Fernández-Liencres M.P., and Peña Ruiz T. Chem. Phys. Lett. 465 (2008) 290
8. Xie Y., and Boggs J.E. J. Comp. Chem. 7 2 (1986) 158
9. Hameka H.F., and Jensen J.O. J. Mol. Struct. (Theochem) 331 (1995) 203
10. Nevins N., and Allinger N.L. J. Comp. Chem. 17 5-6 (1998) 730
11. Hargitai R., Szalay P.G., and Fogarasi G. J. Mol. Struct. (Theochem) 306 (1994) 293
12. Choi C.H., and Kertesz M. J. Phys. Chem. A 101 (1997) 3823
13. Garg P.P., and Jaiswal R.M. Indian J. Pure Appl. Phys. 27 (1989) 75
14. Ansari B. Indian J. Pure Appl. Phys. 8 (1970) 725
15. M.Q. Rincón, Chem. Degree Thesis (unpublished results), University of Jaén, Jaén, Spain, 2007.
16. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
17. Becke A.D. J. Chem. Phys. 98 (1993) 5648
18. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1993) 785
19. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
20. J. Baker, K. Woliński, M. Malagoll, D. Kinghorn, P. Woliński, G. Magyarfalvi, S. Saebo, T. Janowski, P. Pulay, J. Comput. Chem. doi:10.1002/jcc.21052.
21. PQS version 2.2, Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, Arkansas 72703.
22. Pulay P., Fogarasi G., Pang F., and Boggs J.E. J. Am. Chem. Soc. 101 (1979) 2550
23. Hilderbrandt R.L. J. Mol. Spectrosc. 44 (1972) 599
24. Williams I.H. J. Mol. Spectrosc. 66 (1977) 288
25. Spectral Database for Organic Compounds, SDBS: (National Institute of Advanced Industrial Science and Technology).
26. Irikura K.K., Johnson III R.D., and Kacker R.N. J. Phys. Chem. A 109 (2005) 8430
27. SQM version 1.0, Scaled Quantum Mechanical, 2013 Green Acres Road, Fayetteville, Arkansas 72703.
28. Sundius T. Vib. Spectrosc. 29 (2002) 89