Noncoincidence effect of vibrational bands of methanol/CCl4 mixtures and its relation with concentration-dependent liquid structures

Journal of Physical Chemistry A

Volumn 106, Issue 43, 2002, Pages 10152-10161

  Musso, Maurizio ^a   Torii, Hajime ^b   Ottaviani, Paolo ^c   Asenbaum, Augustinus ^a   Giorgini, Maria Grazia ^c  

^a UNIVERSITY OF SALZBURG   (Austria)

^b SHIZUOKA UNIVERSITY   (Japan)

^c UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

TRANSITION DIPOLE COUPLING (TDC);

CARBON TETRACHLORIDE; COMPUTER SIMULATION; CONCENTRATION (PROCESS); HYDROGEN BONDS; MIXTURES; MOLECULAR DYNAMICS; RAMAN SPECTROSCOPY; VIBRATIONS (MECHANICAL);

METHANOL;

EID: 0037206714     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021440a     Document Type: Article

References (51)

1. Fini, G.C.; Mirone, P.; Fortunato, B. J. Chem. Soc., Faraday Trans. 2 1973, 69, 1243.
2. (a) Wang, C.H.; McHale, J.L. J. Chem. Phys. 1980, 72, 4039.
3. (b) McHale, J.L. J. Chem. Phys. 1981, 75, 30.
4. (c) Mirone, P. J. Chem. Phys. 1982, 77, 2704.
5. (d) McHale, J.L. J. Chem. Phys. 1982, 77, 2705.
6. (a) Döge, G.; Schneider, D.; Morresi, A. Mol. Phys. 1993, 80, 525.
7. (b) Schneider, T. Ph.D. thesis, Technical University Braunschweig, 1993.
8. Logan, D.E. Chem. Phys. 1989, 131, 199, and references therein.
9. NIST Chemistry Webbook: http://webbook.nist.gov/.
10. Miani, A.; Hånninen, V.; Horn, M.; Halonen, L. Mol. Phys. 2000, 98, 1737.
11. (a) Zerda, T.W.; Thomas, H.D.; Bradley, M.; Jonas, J. J. Chem. Phys. 1987, 86, 3219.
12. (b) Thomas, H.D.; Jonas, J. J. Chem. Phys. 1989, 90, 4632.
13. Bertie, J.E.; Michaelian, K.H. J. Chem. Phys. 1998, 109, 6764.
14. (a) Kecki, Z.; Sokolowska, A.; Yarwood, J. J. Mol. Liquids 1999, 81, 213.
15. (b) Sokolowska, A. J. Raman Spectrosc. 1999, 30, 507.
16. (a) Perchard, C.; Perchard, J.P. J. Raman Spectrosc. 1975, 3, 277; 1978, 7, 173.
17. Perchard, C.; Perchard, J.P. J. Raman Spectrosc. 1975, 3, 277; 1978, 7, 173.
18. (b) Maillard, D.; Perchard, C.; Perchard, J.P. J. Raman Spectrosc. 1978, 7, 178.
19. Haugney, M.; Ferrario, M.; McDonald, I.R. J. Phys. Chem. 1987, 91, 4934; Mol. Phys. 1986, 58, 849.
20. Haugney, M.; Ferrario, M.; McDonald, I.R. J. Phys. Chem. 1987, 91, 4934; Mol. Phys. 1986, 58, 849.
21. Svishchev, I.M.; Kusalik, P.G. J. Chem. Phys. 1994, 100, 5165.
22. Veldhuizen, R.; de Leeuw, S.W. J. Chem. Phys. 1996, 105, 2828.
23. Padró, J.A.; Saiz, L.; Guàrdia, E. J. Mol. Struct. 1997, 416, 243.
24. Shilov, I.Y.; Rode, B.M.; Durov, V.A. Chem. Phys. 1999, 241, 75.
25. Bakó, I.; Jedlovszky, P.; Pálinkás, G. J. Mol. Liquids 2000, 87, 243.
26. Durov, V.A.; Shilov, I.Yu. J. Mol. Liquids 2001, 92, 165.
27. Torii, H.; Tasumi, M. J. Chem. Phys. 1993, 99, 8459.
28. Torii, H. J. Phys. Chem. A 1999, 103, 2843.
29. (a) Musso, M.; Giorgini, M.G.; Döge, G.; Asenbaum, A. Mol. Phys. 1997, 92, 97.
30. (b) Torii, H.; Musso, M.; Giorgini, M.G.; Döge, G. Mol. Phys. 1998, 94, 821.
31. Musso, M.; Torii, H.; Giorgini, M.G.; Döge, G. J. Chem. Phys. 1999, 110, 10076.
32. Giorgini, M.G.; Musso, M.; Ottaviani, P. Mol. Phys. 2001, 99, 1485.
33. Giorgini, M.G.; Musso, M.; Asenbaum, A.; Döge, G. Mol. Phys. 2000, 98, 783.
34. Knapp, E.W. J. Chem. Phys. 1984, 81, 643.
35. Knapp, E.W.; Fischer, S.F. J. Chem. Phys. 1982, 76, 4730.
36. Kabisch, G.; Pollmer, K. J. Mol. Struct. 1982, 81, 35.
37. NIST Atomic Spectra Database: http://physics.nist.gov/.
38. Gao, J.; Habibollazadeh, D.; Shao, L. J. Phys. Chem. 1995, 99, 16460.
39. Chang, T.-M.; Peterson, K.A.; Dang, L.X. J. Chem. Phys. 1995, 103, 7502.
40. To do meaningful simulations for more dilute solutions, the simulations box should be enlarged to include a sufficiently large number of methanol molecules. However, the use of polarizable potential functions has made those simulations prohibitively expensive at present.
41. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; AlLaham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
42. OH.
43. (a) Eysel, H.H.; Bertie, J.E. J. Mol. Struct. 1986, 142, 227.
44. (b) Bertie, J.E.; Zhang, S.L.; Eysel, H.H.; Baluja, S.; Ahmed, M.K. Appl. Spectrosc. 1993, 47, 1100.
45. (a) Staib, A. J. Chem. Phys. 1998, 108, 4554.
46. (b) Meyer zum Büschenfelde, D.; Staib, A. Chem. Phys. 1998, 236, 253.
47. Buck, U.; Siebers, J.-G. J. Chem. Phys. 1998, 108, 20.
48. Kristiansson, O. J. Mol. Struct. 1999, 477, 105.
49. The end-of-chain O-H stretching band of liquid octanol also shows a negative NCE of comparable magnitude. Morresi, A., private communication.
50. Blum, L. J. Chem. Phys. 1972, 57, 1862.
51. Chalaris, M.; Samios, J. J. Phys. Chem. B 1999, 103, 1161.