Theoretical modeling of the O-H stretching IR bands of hydrogen-bonded dimers of benzoic acid in S0 and S1 electronic states

Journal of Chemical Physics

Volumn 127, Issue 8, 2007, Pages

  Boczar, Marek ^a   Boda, Łukasz ^a   Wójcik, Marek J ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; FERMI LEVEL; HYDROGEN BONDS; INFRARED SPECTROSCOPY; ORGANIC ACIDS;

ANHARMONIC-TYPE COUPLINGS; FERMI RESONANCE; HYDROGEN-BONDED DIMERS; VIBRATIONAL INTERACTIONS;

DIMERS;

EID: 34548449910     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2766951     Document Type: Article

References (41)

1. Y. Maŕchal and A. Witkowski, J. Chem. Phys. 48, 3697 (1968).
2. M. J. Wójcik, Int. J. Quantum Chem. 10, 747 (1976).
3. A. Witkowski and M. Wójcik, Chem. Phys. 1, 9 (1973).
4. M. J. Wójcik, Mol. Phys. 36, 1757 (1978).
5. O. Henri-Rousseau and D. Chamma, Chem. Phys. 229, 37 (1998).
6. A. M. Yaremko, H. Ratajczak, J. Baran, A. J. Barnes, E. V. Mozdor, and B. Silvi, Chem. Phys. 306, 57 (2004).
7. N. Rösch and M. Ratner, J. Chem. Phys. 61, 3344 (1974).
8. S. Bratos, J. Chem. Phys. 63, 3499 (1975).
9. G. Robertson and J. Yarwood, Chem. Phys. 32, 267 (1978).
10. O. Henri-Rousseau and P. Blaise, Adv. Chem. Phys. 103, 1 (1998).
11. P. Blaise, M. J. Wójcik, and O. Henri-Rousseau, J. Chem. Phys. 122, 064306 (2005).
12. M. Ito, M. Tsukioka, and S. Imanishi, J. Am. Chem. Soc. 82, 1559 (1960).
13. H. Baba and M. Kitamura, J. Mol. Spectrosc. 4, 302 (1972).
14. J. C. Baum and D. S. McClure, J. Am. Chem. Soc. 102, 720 (1980).
15. J. C. Baum and D. S. McClure, J. Am. Chem. Soc. 101, 2340 (1979).
16. J. C. Baum and D. S. McClure, J. Am. Chem. Soc. 101, 2335 (1979).
17. J. C. Baum, J. Am. Chem. Soc. 102, 716 (1980).
18. D. E. Poeltl and J. K. McVey, J. Chem. Phys. 78, 4349 (1983).
19. D. E. Poeltl and J. K. McVey, J. Chem. Phys. 80, 1801 (1984).
20. Y. Tomioka, H. Abe, N. Mikami, and M. Ito, J. Phys. Chem. 88, 2263 (1984).
21. K. Remmers, W. L. Meerts, and I. Ozier, J. Chem. Phys. 112, 10890 (2000).
22. C. K. Nandi and T. Chakraborty, J. Chem. Phys. 120, 8521 (2004).
23. G. M. Florio, E. L. Sibert, III, and T. S. Zwier, Faraday Discuss. 118, 315 (2001).
24. G. M. Florio, T. S. Zwier, E. M. Myshakin, K. D. Jordan, and E. L. Sibert III, J. Chem. Phys. 114, 1735 (2003).
25. H. T. Flakus and M. Chemecki, Spectrochim. Acta, Part A 58, 179 (2002).
26. H. T. Flakus, J. Mol. Struct.: THEOCHEM 285, 281 (1993).
27. H. T. Flakus and A. Bryk, J. Mol. Struct. 372, 215 (1995).
28. H. T. Flakus and A. Bryk, J. Mol. Struct. 372, 229 (1995).
29. H. T. Flakus and A. Miros, J. Mol. Struct. 484, 103 (1999).
30. M. Boczar, K. Szczeponek, M. J. Wójcik, and C. Paluszkiewicz, J. Mol. Struct. 700, 39 (2004).
31. M. Boczar,. Boda, and M. J. Wójcik, J. Chem. Phys. 125, 084709 (2006).
32. M. Boczar,. Boda, and M. J. Wójcik, J. Chem. Phys. 124, 084306 (2006).
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
34. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
35. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, Chem. Phys. Lett. 219, 21 (1994).
36. M. Head-Gordon, D. Maurice, and M. Oumi, Chem. Phys. Lett. 246, 114 (1995).
37. A. Witkowski, in Modern Quantum Chemistry, edited by, O. Sinanoglu, (Academic, New York, 1965), Pt., p. 161.
38. H. C. Longuet-Higgins, in Advances in Spectroscopy, edited by, H. W. Thompson, (Interscience, New York, 1961), Vol. 2, p. 429.
39. R. L. Fulton and M. Gouterman, J. Chem. Phys. 35, 1059 (1961).
40. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab initio Molecular Orbital Theory (Wiley, New York, 1986).
41. G. Schaftenaar, QCPE Bulletin 619, 12 (1992).