State-specific spectral doublets in the FTIR spectrum of gaseous tropolone

Journal of Physical Chemistry A

Volumn 106, Issue 33, 2002, Pages 7494-7511

  Redington, Richard L ^a   Sams, Robert L ^b  

^a TEXAS TECH UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ABSORPTION SPECTROSCOPY; FLUORESCENCE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GROUND STATE; REACTION KINETICS;

INTRAMOLECULAR TUNNELING DYNAMICS;

KETONES;

EID: 0037158978     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0122631     Document Type: Article

References (42)

1. Alves, A.C.P.; Hollas, J.M. Mol. Phys. 1972, 23, 927.
2. Alves, A.C.P.; Hollas, J.M. Mol. Phys. 1973, 25, 1305.
3. Tomioka, Y.; Ito, M.; Mikami, N. J. Phys. Chem. 1983, 87, 4401.
4. Redington, R.L.; Chen, Y.; Scherer, G.J.; Field, R.W. J. Chem. Phys. 1988, 88, 627.
5. Redington, R.L.; Field, R.W. Spectrochim. Acta A 1989, 45, 41.
6. Sekiya, H.; Nagashima, Y.; Nishimura, Y. Bull Chem. Soc. Jpn. 1989, 62, 3229.
7. Sekiya, H.; Nagashima, Y.; Nishimura, Y. Chem. Phys. Lett. 1989, 160, 581.
8. Sekiya, H.; Nagashima, Y.; Nishimura, Y. J. Chem. Phys. 1990, 92, 5761.
9. Sekiya, H.; Nagashima, Y.; Tsuji, T.; Nishimura, Y.; Mori, A.; Takeshita, H. J. Phys. Chem. 1991, 95, 10 311.
10. Redington, R.L.; Redington, T.E.; Hunter, M.A.; Field, R.W. J. Chem. Phys. 1990, 92, 6456.
11. Sekiya, H.; Sasaki, K.; Nishimura, Y.; Li, Z.-H.; Mori, A.; Takeshita, H. Chem. Phys. Lett. 1990, 173, 285.
12. Sekiya, H.; Sasaki, K.; Nishimura, Y.; Mori, A.; Takeshita, H. Chem. Phys. Lett. 1990, 174, 133.
13. Sekiya, H.; Takesue, H.; Nishimura, Y.; Li, Z.-H.; Mori, A.; Takeshita, H. J. Chem. Phys. 1990, 92, 2790.
14. Sekiya, H.; Tsuji, T.; Ito, S.; Mori, A.; Takeshita, H.; Nishimura, Y. J. Chem. Phys. 1994, 101, 3465.
15. Ensminger, F.A.; Plassard, J.; Zwier, R.S.; Hardinger, S. J. Chem. Phys. 1995, 102, 5246.
16. Babamov, V.K. Chem. Phys. Lett. 1994, 217, 254.
17. Vener, M.V.; Scheiner, S.; Sokolov, N.D. J. Chem. Phys. 1994, 101, 9755.
18. Nash, J.J.; Zwier, T.S.; Jordan, K.D. J. Chem. Phys. 1995, 102, 5260.
19. Takada, S.; Nakamura, H. J. Chem. Phys. 1995, 103, 353.
20. Paz, J.J.; Moreno, M.; Lluch, J.M. J. Chem. Phys. 1995, 103, 353.
21. Smedarchina, Z.; Siebrand, W.; Zgierski, M.Z. J. Chem. Phys. 1996, 104, 1203.
22. Guo, Y.; Sewell, T.D.; Thompson, D.L. J. Phys. Chem. A 1998, 102, 5040.
23. Wojcik, M.J. J. Chem. Phys. 2000, 112, 6322.
24. Redington, R.L.; Redington, T.E.; Montgomery, J.M. J. Chem. Phys. 2000, 113, 2304.
25. Redington, R.L. J. Chem. Phys. 2000, 113, 2319.
26. Ikegami, Y. Bull. Chem. Soc. Jpn. 1961, 34, 94.
27. Ikegami, Y. Bull. Chem. Soc. Jpn. 1963, 36, 1118.
28. Frost, R.K.; Hagemeister, F.C.; Arrington, C.A.; Zwier T.S. J. Chem. Phys. 1996, 105, 2595.
29. Tanaka, K.; Honjo, H.; Tanaka, T.; Kohguchi, H.; Ohshima, Y.; Endo, Y. J. Chem. Phys. 1999, 110, 1969.
30. Kohen, A.; Klinman, J.P. Chem. Biol. 1999, 6, R191.
31. Kohen, A.; Klinman, J.P. Acc. Chem. Res. 1998, 31, 398.
32. Billeter, S.R.; Webb, S.P.; Iordanov, T.; Agarwal, P.K.; Hammes-Schiffer, S. J. Chem. Phys. 2001, 114, 6925.
33. Antoniou, D.; Schwartz, S.D. J. Phys. Chem. 2001, 105, 5553.
34. Ueda, T.; Shimanouchi, T. J. Mol. Specrrosc. 1968, 28, 350.
35. Bunker, P.R.; Jensen, P. Molecular Symmetry and Spectroscopy, Second edition; NRC Research Press: Ottawa, 1998.
36. Redingtom R.L.; Bock, C.W. J. Phys. Chem. 1991, 95, 10 284.
37. Frisch, M.J.; Tracks, 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.; Mermucci, 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.; Forseman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, B.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
38. Z = -2.833 D. In this system, the center-of-mass is at Y, Z = -0.032, 0.031. The inertial axes are rotated 41.50 degrees CCW from the electrical axes.
39. -1 with Boltzmann factors 0.185 (0.241), 0.172 (0.226), and 0.119 (0.165).
40. Alves, A.C.P.; Hollas, J.M.; Musa, H.; Ridley, T. J. Mol. Spectrosc. 1988, 109, 99.
41. Jackman, L.M.; Trewella, J.C.; Haddon, R.C. J. Am. Chem. Soc. 1980, 102, 2519.
42. 4 = 166 215.