Origin of the C=O stretch mode splitting in the formic acid dimer

Journal of Physical Chemistry

Volumn 100, Issue 35, 1996, Pages 14602-14608

  Qian, Weili ^a   Krimm, Samuel ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748404674     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9610123     Document Type: Article

References (41)

1. Palmö, K.; Pietilä, L.-O.; Krimm, S. J. Comput. Chem. 1991, 12, 385-390.
2. Dybal, J.; Cheam, T. C.; Krimm, S. J. Mol. Struct. 1987, 159, 183-194.
3. Yokoyama, I.; Miwa, Y.; Machida, K. J. Am. Chem. Soc. 1991, 113, 6458-6464.
4. Yokoyama, I.; Miwa, Y.; Machida, K. J. Phys. Chem. 1991, 95, 9740-9746.
5. Torii, H.; Tasumi, M. J. Mol. Struct. 1993, 300, 171-179.
6. Person, W. B.; Zerbi, G. Vibrational Intensities in Infrared and Raman Spectroscopy, Elsevier: Amsterdam, 1983.
7. Abbate, S.; Laux, L.; Overend, J.; Moscowitz, A. J. Chem. Phys. 1981, 75, 3161-3164;
8. Abbate, S.; Laux, L.; Overend, J.; Moscowitz, A. J. Chem. Phys. 1983, 78, 609-613.
9. Moskovitz, M.; Gohin, A. J. Phys. Chem. 1982, 86, 3947-3950.
10. Dinur, U.; Hagler, A. T. J. Chem. Phys. 1989, 91, 2949-2958.
11. Dinur, U. Chem. Phys. Lett. 1990, 166, 211-216.
12. Bosi, P.; Zerbi, G.; Clementi, E. J. Chem. Phy. 1977, 66, 3376-3386.
13. Qian, W.; Krimm, S., to be published.
14. Bertie, J. E.; Michaelian, K. H. J. Chem. Phys. 1982, 76, 886-894.
15. Bertie, J. E.; Michaelian, K. H.; Eysel, H. H.; Hager, D. J. Chem. Phys. 1986, 85, 4779-4789.
16. Millikan, R. C.; Pitzer, K. S. J. Am. Chem. Soc. 1958, 80, 3515-3521.
17. Knözinger, E. Beckman Rep. 1972, 1, 25-29.
18. Maréchal, Y. J. Chem. Phys. 1987, 87, 6344-6353.
19. Wachs, T.; Borchardt, D.; Bauer, S. H. Spectrochim. Acta 1987, 43A, 965-969.
20. Badger, R. M.; Zumwalt, L. R. J. Chem. Phys. 1938, 6, 711-717.
21. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN 92; Revision C.; Gaussian, Inc.; Pittsburgh, PA, 1992.
22. Mijoule, M.; Allavena, M.; Leclercq, J. M.; Bouteiller, Y. Chem. Phys. 1986, 109, 207-213.
23. Shida, N.; Barbara, P. F.; Almlöf, J. J. Chem. Phys. 1991, 94, 3633-3643.
24. Bock, C. W.; Trachtman, M. J. Mol. Spectrosc. 1980, 80, 131-144.
25. Wojcik, M. J.; Hirakawa, A. Y.; Tsuboi, M. Int. J. Quantum Chem. Quantum Biol. Symp. 1986, 13, 133-142.
26. Gaw, J. F.; Willetts, A.; Green, W. H.; Handy, N. C. In Advances in Molecular Vibrations and Collision Dynamics; Bowman, J. M., Ed.; JAI Press, Inc.: Greenwich, CT, 1990; Vol. 1B, pp 169-185.
27. Schneider, W.; Thiel, W. Chem. Phys. Lett. 1989, 157, 367-373.
28. Schlegel, H. B.; Wolfe, S.; Bernardi, F. J. Chem. Phys. 1977, 67, 4181-4193.
29. Gaw, J. F.; Handy, N. C. Chem. Phys. Lett. 1986, 128, 182-188.
30. Decius, J. C. J. Mol. Spectrosc. 1975, 57, 348-362.
31. Mulliken, R. S. J. Chem. Phys. 1962, 36, 3428-3439.
32. Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439.
33. Chirlian, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894-905.
34. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
35. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735-746.
36. Davies, E. K.; Murrall, N. Comput. Chem. 1989, 13, 149-156.
37. Dinur, U. J. Phys. Chem. 1991, 95, 6201-6211.
38. Dinur, U.; Hagler, A. T. J. Comput. Chem. 1995, 16, 154-170.
39. Chang, Y.-T.; Yamaguchi, Y.; Miller, W. H.; Schaefer, H. F., III, J. Am. Chem. Soc. 1987, 109, 7245-7253.
40. Palmö, K.; Krimm, S., to be published.
41. Qian, W.; Krimm, S., to be published.