Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Ab initio Study of the Transition State of Direct Isomerization from ClOCl to ClClO on the S0 and S1 State

  • An, Hee-Sun (Department of Chemistry, Gangneung-Wonju National University) ;
  • Lee, Kun-Hye (Department of Chemistry, Gangneung-Wonju National University) ;
  • Baeck, Kyoung-Koo (Department of Chemistry, Gangneung-Wonju National University)
  • Received : 2010.11.24
  • Accepted : 2010.11.29
  • Published : 2011.02.20
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References

  1. Rochkind, M. M.; Pimentel, G. C. J. Chem. Phys. 1967, 46, 4481. https://doi.org/10.1063/1.1840572
  2. Chi, F. K.; Andrews, L. J. Phys. Chem. 1973, 77, 3062. https://doi.org/10.1021/j100644a007
  3. Johnsson, K.; Engdahl, A.; Nelander, B. J. Phys. Chem. 1995, 99, 3965. https://doi.org/10.1021/j100012a016
  4. Esposite, A. P.; Reid, P. J.; Rousslang, K. W. J. Photochem. Photobiol. A 1999, 129, 9. https://doi.org/10.1016/S1010-6030(99)00181-1
  5. Chaquin, P.; Alikhani, M. E.; Bahou, M.; Schriver-Mazzuoli, L.; Schriver, A. J. Phys. Chem. A 1998, 102, 8222. https://doi.org/10.1021/jp980952f
  6. Collaveri, C.; Granucci, G.; Persico, M.; Toniolo, A. J. Chem. Phys. 2001, 115, 1251. https://doi.org/10.1063/1.1379756
  7. Nickolaisn, S. L.; Miller, C. E.; Sander, S. P.; Hand, M. R.; Williams, I. H.; Francisco, J. S. J. Chem. Phys. 1996, 104, 2857. https://doi.org/10.1063/1.471109
  8. Nelson, C. M.; Moore, T. A.; Okumura, M.; Minton, T. K. J. Chem. Phys. 1994, 100, 8055. https://doi.org/10.1063/1.466799
  9. Tanaka, Y.; Kawasaki, M.; Matsumi, Y.; Fujiwara, H.; Ishiwata, T.; Regers, L. J.; Dixon, R. N.; Ashfold, M. N. R. J. Chem. Phys. 1998, 109, 1315. https://doi.org/10.1063/1.476682
  10. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910 https://doi.org/10.1063/1.443164
  11. Bartlett, R. J.; Stanton, J. F. Rev. Comput. Chem. 1994, 5, 65. https://doi.org/10.1002/9780470125823.ch2
  12. Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513 https://doi.org/10.1016/0009-2614(90)87031-L
  13. Aghavachari, K.; Trucks, G. W.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1989, 157, 479. https://doi.org/10.1016/S0009-2614(89)87395-6
  14. Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029. https://doi.org/10.1063/1.464746
  15. Baeck, K. K.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1997, 107, 3853. https://doi.org/10.1063/1.474744
  16. Baeck, K. K. J. Chem. Phys. 2000, 112, 1. https://doi.org/10.1063/1.480555
  17. Advanced Concepts in Electronic Structure Theory (ACES-II) - A product of the University of Florida, Quantum Theory Project, developed by J. F. Stanton, et al. Integral packages included are VMOL (J. Almlof and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Ha Jensen, P. Jorgensen, J. Olsen, P. R. Taylor).
  18. Chaquin, P.; Bahou, M.; Schriver, A.; Schriver, L. Chem. Phys. Lett. 1996, 256, 609. https://doi.org/10.1016/0009-2614(96)00493-9
  19. Lee, T. J. J. Phys. Chem. 1994, 98, 3697. https://doi.org/10.1021/j100065a026
  20. Beltran, A.; Andres, J.; Noury, S.; Silvi, B. J. Phys. Chem. A 1999, 103, 3078. https://doi.org/10.1021/jp983999+
  21. Nakata, M.; Sugie, M.; Takeo, H.; Matsumura, C.; Fukuyama, T.; Kuchitsu, K. J. Mol. Spectrosc. 1981, 86, 241.
  22. Del Bene, J. E.; Watts, J. D.; Bartlett, R. J. Chem. Phys. Lett. 1995, 246, 541. https://doi.org/10.1016/0009-2614(95)01151-1
  23. Toniolo, A.; Persico, M.; Pitea, D. J. Phys. Chem. A 2000, 104, 7278. https://doi.org/10.1021/jp001142i
  24. Renard, J. J.; Bolker, H. I. Chem. Rev. 1976, 76, 487. https://doi.org/10.1021/cr60302a004

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