Low-Wavenumber Vibrational Dynamics of Liquid Formamide and N-Methylformamide: Molecular Dynamics and Instantaneous Normal Mode Analysis

Journal of Physical Chemistry A

Volumn 104, Issue 18, 2000, Pages 4182-4187

  Torii, Hajime ^a   Tasumi, Mitsuo ^b  

^a UNIVERSITY OF TOKYO   (Japan)

^b SAITAMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0041686231     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (54)

1. Faurskov Nielsen, O. Ann. Rep. Prog. Chem., Sect. C: Phys. Chem. 1993, 90, 3; 1996, 93, 57.
2. Faurskov Nielsen, O. Ann. Rep. Prog. Chem., Sect. C: Phys. Chem. 1993, 90, 3; 1996, 93, 57.
3. Perova, T. S. Adv. Chem. Phys. 1994, 87, 427.
4. McMorrow, D.; Lotshaw, W. T.; Kenney-Wallace, G. A. IEEE J. Quantum Electron. 1988, 24, 443.
5. McMorrow, D.; Lotshaw, W. T. J. Phys. Chem. 1991, 95, 10395.
6. Geiger, L. C.; Ladanyi, B. M. Chem. Phys. Lett. 1989, 159, 413.
7. Cho, M.; Rosenthal, S. J.; Scherer, N. F.; Ziegler, L. D.; Fleming, G. R. J. Chem. Phys. 1992, 96, 5033.
8. Wynne, K.; Galli, C.; Hochstrasser, R. M. Chem. Phys. Lett. 1992, 193, 17.
9. Chang, Y. J.; Castner, E. W., Jr. J. Chem. Phys. 1993, 99, 113.
10. Chang, Y. J.; Castner, E. W., Jr. J. Phys. Chem. 1994, 98, 9712.
11. Deuel, H. P.; Cong, P.; Simon, J. D. J. Phys. Chem. 1994, 98, 12600.
12. Ruhman, S.; Kohler, B.; Joly, A. G.; Nelson, K. A. Chem. Phys. Lett. 1987, 141, 16. Ruhman, S.; Kohler, B.; Joly, A. G.; Nelson, K. A. IEEE J. Quantum Electron. 1988, 24, 470.
13. Ruhman, S.; Kohler, B.; Joly, A. G.; Nelson, K. A. Chem. Phys. Lett. 1987, 141, 16. Ruhman, S.; Kohler, B.; Joly, A. G.; Nelson, K. A. IEEE J. Quantum Electron. 1988, 24, 470.
14. Tanimura, Y.; Mukamel, S. J. Chem. Phys. 1993, 99, 9496.
15. Tominaga, K.; Yoshihara, K. Phys. Rev. Lett. 1995, 74, 3061.
16. Steffen, T.; Duppen, K. Phys. Rev. Lett. 1996, 76, 1224.
17. Tokmakoff, A.; Fleming, G. R. J. Chem. Phys. 1997, 106, 2569.
18. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: New York, 1995.
19. Maroncelli, M.; Kumar, V. P.; Papazyan, A. J. Phys. Chem. 1993, 97, 13.
20. Raineri, F. O.; Friedman, H. L. J. Chem. Phys. 1994, 101, 6111.
21. Ladanyi, B. M.; Klein, S. J. Chem. Phys. 1996, 105, 1552.
22. Smith, N. A.; Lin, S.; Meech, S. R.; Shirota, H.; Yoshihara, K. J. Phys. Chem. A 1997, 101, 9578.
23. Smith, N. A.; Meech, S. R. Faraday Discuss. 1997, 108, 35.
24. Torii, H.; Tasumi, M. Int. J. Quantum Chem. 1998, 70, 241.
25. Faurskov Nielsen, O.; Lund, P.-A.; Praestgaard, E. J. Chem. Phys. 1982, 77, 3878.
26. Faurskov Nielsen, O.; Christensen, D. H.; Have Rasmussen, O. J. Mol. Struct. 1991, 242, 273.
27. Torii, H.; Tasumi, M. J. Phys. Chem. B 1998, 102, 315.
28. Keyes, T. J. Phys. Chem. A 1997, 101, 2921.
29. Stratt, R. M. Acc. Chem. Res. 1995, 28, 201.
30. Keyes, T.; Kivelson, D.; McTague, J. P. J. Chem. Phys. 1971, 55, 4096.
31. Ladanyi, B. M.; Keyes, T. Mol. Phys. 1977, 33, 1063.
32. Kivelson, D.; Madden, P. A. Annu. Rev. Phys. Chem. 1980, 31, 523.
33. Frenkel, D.; McTague, J. P. J. Chem. Phys. 1980, 72, 2801.
34. Ladanyi, B. M. J. Chem. Phys. 1983, 78, 2189.
35. Madden, P. A.; Tildesley, D. J. Mol. Phys. 1985, 55, 969.
36. Jorgensen, W. L.; Swenson, C. J. J. Am. Chem. Soc. 1985, 107, 569.
37. Evans, D. J. Mol. Phys. 1977, 34, 317.
38. Alien, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1989.
39. Marcus, Y. Introduction to Liquid State Chemistry; Wiley: London, 1977.
40. The prefactor 8πνl(kT) is included on the right-hand side of eq 1 so that the definition of R(ν) is consistent between sections 2.A and 2.B.
41. Murry, R. L.; Fourkas, J. T.; Keyes, T. J. Chem. Phys. 1998, 109, 2814.
42. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
43. For technical reasons, the iterations were done by using translational coordinates without the weight of atomic masses. The polarizability derivatives thus obtained were transformed to those in the mass-weighted coordinate system.
44. Bertie, J. E.; Eysel, H. H.; Permann, D. N. S.; Kalantar, D. H. J. Roman Spectrosc. 1985, 16, 137.
45. In our previous studies (refs 22 and 25), low-wavenumber Raman spectra calculated as polarizability derivatives squared multiplied by the Bose factor were presented. The spectra obtained from eqs 20-22 and 27-29 in the present study are in a form that can be directly compared with observed Raman spectra in the so-called R(ν) representation.
46. Geiger, L. C.; Ladanyi, B. M. J. Chem. Phys. 1987, 87, 191; 1989, 91, 2764.
47. Geiger, L. C.; Ladanyi, B. M. J. Chem. Phys. 1987, 87, 191; 1989, 91, 2764.
48. Stassen, H.; Steele, W. A. J. Chem. Phys. 1995, 103, 4408.
49. Edwards, D. M. F.; Madden, P. A. Mol. Phys. 1984, 51, 1163.
50. Saito, S.; Ohmine, I. J. Chem. Phys. 1997, 106, 4889.
51. Götze, W. In Liquids, Freezing and Glass Transition; Hansen, J. P., Levesque, D., Zinn-Justin, J., Eds.; North-Holland: Amsterdam, 1991; p 287.
52. Götze, W.; Sjögren, L. Rep. Prog. Phys. 1992, 55, 241.
53. Cummins, H. Z.; Li, G.; Du, W.; Pick, R. M.; Dreyfus, C. Phys. Rev. E 1996, 53, 896.
54. lib(ν)] calculated as given in section 2.B are corrected for the contribution of the anisotropy in the diagonal terms of the Raman tensors.