Ab initio potential energy surface for the ground (2A′) state of H+SiO and rotationally inelastic collision cross sections for circumstellar H+SiO collisions

Journal of Chemical Physics

Volumn 111, Issue 11, 1999, Pages 4966-4975

  Jimeno, P ^a   Gray, M D ^b   Balint Kurti, G G ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001492847     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479756     Document Type: Article

References (27)

1. E. M. L. Humphreys, M. D. Gray, J. A. Yates, D. Field, G. Bowen, and P. J. Diamond, Mon. Not. R. Astron. Soc. 282, 1359 (1996), and references therein.
2. E. M. L. Humphreys, M. D. Gray, J. A. Yates, and D. Field, Magn. Reson. Rev. 287, 663 (1997).
3. V. Bujarrabal, Astron. Astrophys. 285, 953 (1994).
4. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
5. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
6. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
7. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
8. T. S. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996), and references therein.
9. R. Goldflam, S. Green, and D. J. Kouri, J. Chem. Phys. 67, 4149 (1977); R. Goldflam, D. J. Kouri, and S. Green, ibid. 67, 5661 (1977).
10. R. Goldflam, S. Green, and D. J. Kouri, J. Chem. Phys. 67, 4149 (1977); R. Goldflam, D. J. Kouri, and S. Green, ibid. 67, 5661 (1977).
11. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper.
12. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974); D. W. Silver and E. R. Davidson, Chem. Phys. Lett. 52, 403 (1978).
13. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974); D. W. Silver and E. R. Davidson, Chem. Phys. Lett. 52, 403 (1978).
14. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992); D. E. Woon and T. H. Dunning, Jr., ibid. 98, 1358 (1993).
15. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992); D. E. Woon and T. H. Dunning, Jr., ibid. 98, 1358 (1993).
16. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992); D. E. Woon and T. H. Dunning, Jr., ibid. 98, 1358 (1993).
17. P. O. Widmark, P. A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
18. H. C. Longuet-Higgins, Proc. R. Soc. London, Ser. A 344, 147 (1975).
19. M. Riad Manaa and D. Yarkony, J. Chem. Phys. 93, 4473 (1990).
20. T. S. Ho, T. Hollebeek, H. Rabitz, L. B. Harding, and G. Schatz, J. Chem. Phys. 105, 10472 (1996).
21. J. N. Murrel and S. Carter, J. Phys. Chem. 88, 4887 (1984).
22. J. N. Murrel, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
23. See AIP document No. EPAPS: EJCPSA6-111-007932 for electronic files that contain the calculated ab initio energies of the diatomics and of the H+SiO system which were used to generate the analytic fit to the potential as described in Secs. IV A and IV B. EPAPS document files may be retrieved free of charge from AIP's FTP server (http://www.aip.org/ pubservs/paps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax 516-576-2223.
24. G. A. Parker and R. T. Pack, J. Chem. Phys. 68, 1585 (1978).
25. R. Goldflam, S. Green, and D. J. Kouri, J. Chem. Phys. 67, 4149 (1977); R. Goldflam, D. J. Kouri, and S. Green, ibid. 67, 5661 (1977).
26. R. Goldflam, S. Green, and D. J. Kouri, J. Chem. Phys. 67, 4149 (1977); R. Goldflam, D. J. Kouri, and S. Green, ibid. 67, 5661 (1977).
27. J. M. Hutson and S. Green, MOLSCAT computer code, version 14 (1994), distributed by Collaborative Computational Project No. 6 of the Engineering and Physical Sciences Research Council (UK).