On the Renner-Teller effect and barriers to linearity and dissociation in HCF(Ã 1A″)

Journal of Physical Chemistry A

Volumn 108, Issue 17, 2004, Pages 3732-3738

  Fan, Haiyan ^a   Ionescu, Ionela ^a   Annesley, Chris ^a   Cummins, Joseph ^a   Bowers, Matthew ^a   Xin, Ju ^a   Reid, Scott A ^a  

^a Marquette University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FLUORESCENCE EXCITATION SPECTRA; RENNER-TELLER (RT) EFFECT; WAVE FUNCTIONS; ZEEMAN EFFECT;

BENDING (DEFORMATION); DECOMPOSITION; DISSOCIATION; ELECTRIC DISCHARGES; ELECTRONIC STRUCTURE; FLUORESCENCE; GROUND STATE; LEAST SQUARES APPROXIMATIONS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; POLARIZATION;

HYDROCARBONS;

EID: 2442474472     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp049828o     Document Type: Article

References (51)

1. Moss, R. A., Jones, M., Jr., Eds. Carbenes; Reactive Intermediates in Organic Chemistry Series; Wiley-Interscience: New York, 1973; Vol. I.
2. (b) Moss, R. A., Jones, M., Jr., Eds. Carbenes, Vol. II; Reactive Intermediates in Organic Chemistry Series; Wiley-Interscience: New York, 1975; Vol. II.
3. Kirmse, W. Carbene Chemistry, 2nd Ed.; Academic Press: New York, 1971.
4. Sciano, J. C. In Handbook of Organic Photochemistry; CRC Press: Boca Raton, FL, 1989; Vol. 2, Chapter 9.
5. Carey, F. A.; Sundberg, R. J. In Advanced Organic Chemistry, Part 3, 3rd ed.; Plenum Press: New York, 1990.
6. Weirsum, U. E.; Jenneskens, L. W. In Gas-Phase Reactions in Organic Synthesis; Vallée, Y., Ed.; Gordon and Breach; Amsterdam, 1997; p 143.
7. Dean, A. M.; Bozzelli, J. W. In Gas-Phase Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer; New York, 2000; Chapter 2.
8. Bacskay, G. B.; Martoprawiro, M.; Mackie, J. C. Chem. Phys. Lett. 1998, 290, 391.
9. Sendt, K.; Ikeda, E.; Bacskay, G. B.; Mackie, J. C. J. Phys. Chem. A 1999, 103, 1054.
10. Martoprawiro, M.; Bacskay, G. B.; Mackie, J. C. J. Phys. Chem. A 1999, 103, 3923.
11. Sendt, K.; Bacskay, G. B.; Mackie, J. C. J. Phys. Chem. A 2000, 104, 1861.
12. Wayne, R. P. Chemistry of Atmospheres, Oxford University; Oxford, U.K., 1991; Chapter 8 and references therein.
13. Carter, E. A.; Goddard, W. A., III J. Chem. Phys. 1998, 88, 1752.
14. Bauschlicher, C. W., Jr.; Schaefer, H. F., III; Bagus, P. S. J. Am. Chem. Soc. 1977, 99, 7106.
15. Koda, S. Chem. Phys. Lett. 1978, 55, 353.
16. Bauschlicher, C. W., Jr. J. Am. Chem. Soc. 1980, 102, 5492.
17. Scseria, G. E.; Durán, M.; Maclagan, R. G. A. R.; Schaefer, H. F., III J. Am. Chem. Soc. 1986, 108, 3248.
18. Irikura, K. K.; Goddard, W. A., III; Beauchamp, J. L. J. Am. Chem. Soc. 1999, 114, 48.
19. Carter, E. A.; Goddard, W. A., III J. Phys. Chem. 1987, 91, 4651.
20. Shin, S. K.; Goddard, W. A., III; Beauchamp, J. L. J. Phys. Chem. 1990, 94, 6963.
21. Shin, S. K.; Goddard, W. A., III; Beauchamp, J. L. J. Chem. Phys. 1990, 93, 4986.
22. Gutsev, G. L.; Ziegler, T. J. Phys. Chem. 1991, 95, 7220.
23. Russo, N.; Sicilia, E.; Toscano, M. J. Chem. Phys. 1992, 97, 5031.
24. Gobbi, A.; Frenking, G. J. Chem. Soc. Chem. Commun. 1993, 1162-1164.
25. Garcia, V. M.; Castell, O.; Reguero, M.; Callol, R. Mol. Phys. 1996, 87, 1395.
26. Weis, B.; Rosmus, P.; Yamashita, K.; Morokuma, K. J. Chem. Phys. 1990, 92, 6635.
27. Schmidt, T. W.; Bacskay, G. B.; Kable, S. H. Chem. Phys. Lett. 1998, 292, 80.
28. Patel, R. I.; Stewart, G. W.; Casleton, K.; Gole, J. L.; Lombardi, J. R. Chem. Phys. 1980, 52, 461.
29. Merer, A. J.; Travis, D. N. Can. J. Phys. 1966, 44, 1541.
30. Kakimoto, M.; Saito, S.; Hirota, E. J. Mol. Spectrosc. 1981, 88, 300.
31. Suzuki, T.; Saito, S.; Hirota, E. J. Mol. Spectrosc. 1981, 90, 447.
32. Butcher, R. J.; Saito, S.; Hirota, E. J. Chem. Phys. 1984, 50, 4000.
33. Suzuki, T.; Saito, S.; Hirota, E. Can. J. Phys. 1984, 62, 1328.
34. Suzuki, T.; Hirota, E. J. Chem. Phys. 1986, 85, 5541.
35. Schmidt, T. W.; Bacskay, G. B.; Kable, S. H. J. Chem. Phys. 1999, 110, 11277.
36. Fan, H.; Ionescu, I.; Annesley, C.; Reid, S. A. Chem. Phys. Lett. 2003, 378, 548.
37. Ionescu, I.; Fan, H.; Annesley, C.; Xin, J.; Reid, S. A. J. Chem. Phys. 2004, 120, 1164.
38. Xin, J.; Fan, H.; Ionescu, I.; Annesley, C.; Reid, S. A. J. Mol. Spectrosc. 2003, 219, 37.
39. Xin, J.; Ionescu, I.; Kuffel, D.; Reid, S. A. Chem. Phys. 2003, 291, 61.
40. Judge, R. H.; Clouthier, D. J. Comput. Phys. Commun. 2001, 135, 293.
41. Wagner, M.; Gamperling, M.; Braun, D.; Prohaska, M.; Hütter, W. J. Mol. Struct. 2000, 517-518, 327.
42. Suzuki, T.; Hirota, E. J. Chem. Phys. 1988, 58, 6778.
43. Go, J.; Perry, D. S. J. Chem. Phys. 1992, 97, 6994.
44. McIlroy, A.; Nesbitt, D. J.; Kerstel, E. R. Th.; Pate, B. H.; Lehmann, K. K.; Scoles, G. J. Chem. Phys. 1994, 100, 2596.
45. Cupp, S.; Lee, C. Y.; McWhorter, D.; Pate, B. H. J. Chem. Phys. 1998, 109, 4302.
46. Boyarkin, O. V.; Rizzo, T. R.; Perry, D. S. J. Chem. Phys. 1999, 110, 11346.
47. Nauta, K.; Guss, J. S.; Owens, N. L.; Kable, S. H. J. Chem. Phys. 2004, 120, 3517.
48. Thorson, W. R.; Nakagawa, I. J. Chem. Phys. 1960, 33, 994.
49. Dixon, R. N. Trans. Faraday Soc. 1964, 60, 1363.
50. Merer, A. J.; Travis, D. N. Can. J. Phys. 1966, 44, 525.
51. Herzberg, G. Molecular Spectra and Molecular Structure III. Electronic Spectra of Polyatomic Molecules; Van Nostrand: New York, 1966.