Internal methyl rotation in the CH stretching overtone spectra of 2-, 3-, and 4-Methylpyridine

Journal of Physical Chemistry A

Volumn 106, Issue 17, 2002, Pages 4368-4376

  Rong, Zimei ^a   Kjaergaard, Henrik G ^a,c   Henry, Bryan R ^b  

^a UNIVERSITY OF OTAGO   (New Zealand)

^b UNIVERSITY OF GUELPH   (Canada)

^c UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE MOMENT FUNCTION; METHYL BAND PROFILES; METHYL ROTATION; METHYLPYRIDINE; NONADIABATIC MODEL; STRETCHING OVERTONE SPECTRA;

COMPUTER SIMULATION; FREE RADICALS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULES; SPECTROSCOPIC ANALYSIS;

ORGANIC COMPOUNDS;

EID: 0037007778     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014300u     Document Type: Article

References (35)

1. Ellis, J. W. Phys. Rev. 1929, 33, 27.
2. Morse, P. M. Phys. Rev. 1929, 34, 57.
3. Mecke, R.; Ziegler, R. Z. Phys. 1936, 101, 405.
4. Hayward, R. J.; Henry, B. R. J. Mol. Spectrosc. 1975, 57, 221.
5. Henry, B. R. Acc. Chem. Res. 1977, 10, 207.
6. Watson, I. A.; Henry, B. R.; Ross, I. G. Spectrochim. Acta A 1981, 37, 857.
7. Mortensen, O. S.; Henry, B. R.; Mohammadi, M. A. J. Chem. Phys. 1981, 75, 4800.
8. Child, M. S.; Lawton, R. T. Faraday Discuss. Chem. Soc. 1981, 71, 273.
9. Sage, M. L.; Jortner, J. Adv. Chem. Phys. 1981, 47, 293.
10. Henry, B. R. Acc. Chem. Res. 1987, 20, 429.
11. Halonen, L. Adv. Chem. Phys. 1998, 104, 41.
12. Darling, B. T.; Dennison, D. M. Phys. Rev. 1940, 57, 128.
13. Sheppard, N.; Woodman, C. M. Proc. R. Soc. London, Ser. A 1969, 313, 149.
14. Mckean, D. C. Chem. Soc. Rev. 1978, 7, 399.
15. Anastasakos, L.; Wildman, T. A. J. Chem. Phys. 1993, 99, 9453.
16. Kjaergaard, H. G.; Henry, B. R.; Tarr, A. W. J. Chem. Phys. 1991, 94, 5844.
17. Kjaergaard, H. G.; Yu, H.; Schattka, B. J.; Henry, B. R.; Tarr, A. W. J. Chem. Phys. 1990, 93, 6239.
18. Cavagnat, D.; Lespade, L.; Lapouge, C. J. Chem. Phys. 1995, 103, 10502.
19. Cavagnat, D.; Lespade, L. J. Chem. Phys. 1997, 106, 7946.
20. Cavagnat, D.; Lespade, L. J. Chem. Phys. 2001, 114, 6030.
21. Bergeat, A.; Cavagnat, D.; Lapouge, C.; Lespade, L. J. Phys. Chem. A 2000, 104, 9233.
22. Lapouge, C.; Cavagnat, D. J. Phys. Chem. A 1998, 102, 8393.
23. Zhu, C.; Kjaergaard, H. G.; Henry, B. R. J. Chem. Phys. 1997, 107, 691.
24. Kjaergaard, H. G.; Rong, Z.; McAlees, A. J.; Howard, D. L.; Henry, B. R. J. Phys. Chem. A 2000, 104, 6398.
25. Rong, Z.; Kjaergaard, H. G., submitted for publication.
26. Proos, R. J.; Henry, B. R. J. Phys. Chem. A 1999, 103, 8762.
27. Atkins, P. W. Molecular Quantum Mechanics, 2nd ed.; Oxford University; Oxford, U.K., 1983.
28. Kjaergaard, H. G.; Henry, B. R. J. Chem. Phys. 1992, 96, 4841.
29. MATLAB 6.0 release 12 from MathWorks Inc.
30. 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.; 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. J.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
31. Dreizler, H.; Rudolph, H. D.; Maeder, H. Z. Naturforsch. 1970, 25A, 25.
32. Rudolph, H. D.; Dreizler, H.; Seiler, H. Z. Naturforsch. 1967, 22A, 1738.
33. Kjaergaard, H. G.; Turnbull, D. M.; Henry, B. R. J. Phys. Chem. A 1997, 101, 2589.
34. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
35. Low, G. R.; Kjaergaard, H. G. J. Chem. Phys. 1999, 110, 9104.