An estimation of the isomerization energy of acetylene

Journal of Chemical Physics

Volumn 110, Issue 3, 1999, Pages 1831-1832

  Stanton, John F ^a   Gauss, Jürgen ^b  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000630672     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477890     Document Type: Article

References (23)

1. Y. Chen, D. M. Jonas, J. L. Kinsey, and R. W. Field, J. Chem. Phys. 91, 3976 (1989); K. M. Ervin, J. Ho and W. C. Lineberger, ibid. 91, 5974 (1989); K. M. Ervin, S. Gronert, S. E. Barlow, M. K. Gilles, A. G. Harrison, V. M. Bierbaum, C. H. DuPuy, W. C. Lineberger, and G. B. Ellison, J. Am. Chem. Soc. 112, 5750 (1990).
2. Y. Chen, D. M. Jonas, J. L. Kinsey, and R. W. Field, J. Chem. Phys. 91, 3976 (1989); K. M. Ervin, J. Ho and W. C. Lineberger, ibid. 91, 5974 (1989); K. M. Ervin, S. Gronert, S. E. Barlow, M. K. Gilles, A. G. Harrison, V. M. Bierbaum, C. H. DuPuy, W. C. Lineberger, and G. B. Ellison, J. Am. Chem. Soc. 112, 5750 (1990).
3. Y. Chen, D. M. Jonas, J. L. Kinsey, and R. W. Field, J. Chem. Phys. 91, 3976 (1989); K. M. Ervin, J. Ho and W. C. Lineberger, ibid. 91, 5974 (1989); K. M. Ervin, S. Gronert, S. E. Barlow, M. K. Gilles, A. G. Harrison, V. M. Bierbaum, C. H. DuPuy, W. C. Lineberger, and G. B. Ellison, J. Am. Chem. Soc. 112, 5750 (1990).
4. K. A. Peterson and T. H. Dunning, J. Chem. Phys. 106, 4119 (1997).
5. M. M. Gallo, T. P. Hamilton, and H. F. Schaefer, J. Am. Chem. Soc. 112, 8714 (1990), and references therein.
6. Y. Chen, Ph.D. thesis, Massachusetts Institute of Technology, 1988; D. Jonas, Ph.D. thesis, Massachusetts Institute of Technology, 1992; J. K. Lundberg, in Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping, edited by H.-L. Dai and R. W. Field (World Scientific, Singapore, 1995).
7. Y. Chen, Ph.D. thesis, Massachusetts Institute of Technology, 1988; D. Jonas, Ph.D. thesis, Massachusetts Institute of Technology, 1992; J. K. Lundberg, in Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping, edited by H.-L. Dai and R. W. Field (World Scientific, Singapore, 1995).
8. Y. Chen, Ph.D. thesis, Massachusetts Institute of Technology, 1988; D. Jonas, Ph.D. thesis, Massachusetts Institute of Technology, 1992; J. K. Lundberg, in Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping, edited by H.-L. Dai and R. W. Field (World Scientific, Singapore, 1995).
9. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989); R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, ibid. 165, 513 (1990).
10. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989); R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, ibid. 165, 513 (1990).
11. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
12. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
13. D. Feller, J. Chem. Phys. 96, 6104 (1992); D. Feller, ibid. 98, 7059 (1993).
14. D. Feller, J. Chem. Phys. 96, 6104 (1992); D. Feller, ibid. 98, 7059 (1993).
15. For discussions of this formula and its use in extrapolating the correlation energy, see T. Helgaker, W. Klopper, H. Koch, and J. Noga J. Chem. Phys. 106, 9639 (1997), and the paper by Csaszat et al. referenced in the following reference.
16. -1.
17. -1.
18. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 1041 (1987); G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988); J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1993).
19. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 1041 (1987); G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988); J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1993).
20. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 1041 (1987); G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988); J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1993).
21. J. F. Stanton and J. Gauss, J. Chem. Phys. (in press).
22. g bend. The procedure used to calculate the quartic force fields is described in Ref. 12.
23. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 84, 4481 (1986).