Isomerization of the interstellar molecule silicon cyanide to silicon isocyanide through two transition states

Journal of Chemical Physics

Volumn 119, Issue 24, 2003, Pages 12946-12955

  Richardson, Nancy A ^a,b   Yamaguchi, Yukio ^b   Schaefer III, Henry F ^b  

^a Pensacola Christian College   (United States)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CYANIDES; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; ISOMERIZATION; ITERATIVE METHODS; MOLECULAR VIBRATIONS; PHASE TRANSITIONS; RATE CONSTANTS; SILICON COMPOUNDS;

DIPOLE MOMENT; HARMONIC VIBRATIONAL FREQUENCY; ITERATIVE PARTIAL TRIPLE EXCITATION; ROTATIONAL CONSTANT; SILICON CYANIDE; SILICON ISOCYANIDE;

GROUND STATE;

EID: 0942300886     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1627290     Document Type: Article

References (41)

1. M. Guélin, J. Cernicharo, C. Kahone, and J. Gomez-Gonzalez, Astron. Astrophys. 157, L17 (1986).
2. A. Largo-Cabrerizo and J. R. Flores, Chem. Phys. Lett. 146, 90 (1998).
3. A. Largo-Cabrerizo, Chem. Phys. Lett. 147, 95 (1998).
4. A. J. Apponi, M. C. McCarthy, C. A. Gottlieb, and P. Thaddeus, Astrophys. J. 536, L55 (2000).
5. M. C. McCarthy, A. J. Apponi, C. A. Gottlieb, and P. Thaddeus, J. Chem. Phys. 115, 870 (2001).
6. M. Guélin, S. Muller, J. Cernicharo, A. J. Apponi, M. C. McCarthy, C. A. Gottlieb, and P. Thaddeus, Astron. Astrophys. 363, L9 (2000).
7. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
8. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988).
9. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
10. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991).
11. J. Noga, R. J. Bartlett, and M. Urban, Chem. Phys. Lett. 134, 126 (1987).
12. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
13. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988).
14. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990).
15. A. D. Walsh, J. Chem. Soc. 1953, 2288.
16. G. Herzberg and E. Teller, Z. Phys. Chem. Abt. B 21, 410 (1933).
17. R. Renner, Z. Phys. 92, 172 (1934).
18. J. T. Hougen, J. Chem. Phys. 36, 1874 (1961).
19. G. Herzberg, Molecular Spectra and Molecular Structure, Vol. III, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, Princeton, 1966).
20. Ch. Jungen and A. J. Merer, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao (Academic, New York, 1976), Vol. 2, pp. 127-164.
21. J. M. Brown and F. Jørgensen, Adv. Chem. Phys. 52, 117 (1983).
22. T. J. Lee, D. J. Fox, H. F. Schaefer, and R. M. Pitzer, J. Chem. Phys. 81, 356 (1984).
23. P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, 2nd ed. (NRC Research, Ottawa, 1998).
24. P. Jensen, G. Osmann, and P. R. Bunker, in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Wiley, Chichester, 2000), pp. 485-515.
25. J. M. Brown, in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Wiley, Chichester, 2000), pp. 517-537.
26. L. Pauling, The Nature of the Chemical Bond, 3rd ed. (Cornell University Press, New York, 1960).
27. Y. Yamaguchi, I. L. Aberts, J. D. Goddard, and H. F. Schaefer. Chem. Phys. 147, 309 (1990) and references therein.
28. N. A. Burton, Y. Yamaguchi, I. L. Alberts, and H. F. Schaefer, J. Chem. Phys. 95, 7466 (1991).
29. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 107, 10626 (1997).
30. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
31. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
32. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5369 (1980).
33. S. Huzinaga, Approximate Atomic Functions II, Department of Chemistry Report, University of Alberta, Edmonton, Canada, 1971.
34. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
35. D. E. Woon and T. H. Dunning, J. Chem. Phys. 8, 1358 (1993).
36. P. Pulay, Mol. Phys. 17, 197 (1969).
37. P. Pulay, in Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977), Vol. 4, pp. 153-185.
38. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994).
39. PSI 2.0.8; C. L. Janssen, E. T. Seidl, G. E. Scuseria et al., PSITECH, Inc., Watkinsville, GA, 30677, 1994.
40. ACESS II: J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the props property evaluation integral code of P. R. Taylor.
41. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)