Accurate ab initio prediction of the equilibrium geometry of HCO+ and of rovibration energy levels of DCO+

Molecular Physics

Volumn 87, Issue 4, 1996, Pages 879-898

  Puzzarini, Cristina ^a   Tarroni, Riccardo ^a   Palmieri, Paolo ^a   Carter, Stuart ^b   Dore, Luca ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF READING   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000448589     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979600100601     Document Type: Article

References (43)

1. Buhl, D., and Snyder, L.E., 1970. Nature, 228:267–267.
2. Woods, R.C., Gudemann, C.S., Dickman, N.L., Goldsmith, P.F., Hugenin, G.R., Iruine, W.R., Hjalmarson, A., Nyman, L.Å, and Olofsson, H., 1983. Astrophys. J., 270:583–583.
3. Woods, R.C., 1988. Phil. Trans. R. Soc. Lond. A, 324:141–141.
4. Warner, H.W., 1988. Ph.D. thesis, Wisconsin-Madison.
5. Sebald, P., and Botschwina, P., private communication Sebald, P., 1990, Ph.D. thesis, Kaiserslautern.
6. Martin, J.M.L., Taylor, P.R., and Lee, T.J., 1993. J. chem. Phys., 99:286–286.
7. Ma, N.L., Smith, B.J., and Radom, L., 1992. Chem. Phys. Lett., 197:573–573.
8. Bogey, M., Demuynck, C., and Destombes, J.L., 1981. Molec. Phys., 43:1043–1043.
9. Hirota, E., and Endo, Y., 1988. J. molec. Spectrosc., 127:527–527.
10. Kawaguchi, K., McKellar, A.R.W., and Hirota, E., 1986. J. chem. Phys., 84:1146–1146.
11. Nesbitt, D.J., Petek, H., Gudeman, C.S., Moore, C.B., and Saykally, R.J., 1984. J. chem. Phys., 81:5281–5281.
12. Winnerwisser, G., Maki, A.G., and Johnson, D.R., 1971. J. molec. Spectrosc., 39:149–149.
13. Hennig, P., Kraemer, W.P., and Diercksen, G.H.F., 1977. MPI/PAE report 135, Munich:Max Planck Institüt fur Physik und Astrophysik.
14. Widmark, P.O., Malmquist, P.A., and Roos, B.O., 1990. Theoret. Chim. Acta, 77:281–281.
15. Dunning, T.H., Jr. 1989. J. chem. Phys., 90:1007–1007.
16. Werner, H.-J., and Knowles, P.J., 1985. J. chem. Phys., 82:5053–5053. Knowles, P. J., and Werner, H.-J., 1985, Chem. Phys. Lett.115, 259
17. Werner, H.-J., and Knowles, P.J., 1988. J. chem. Phys., 89:5803–5803. Knowles, P. J., and Werner, H.-J., 1988, Chem. Phys. Lett., 145, 514.
18. Werner, H.-J., and Knowles, P.J., a package ab initio programs with contributions of Almlöf, J., Amos, R., Elbert, S., Hampel, K., Meyer, W., Peterson, K., Pitzer, R., and Stone, A., MOLPRO
19. Mills, I.M., 1974. Theoretical Chemistry, Specialist Periodical Report, Vol. 1 100–159. London:The Chemical Society.
20. Mills, I.M., 1972. Molecular Spectroscopy:Modern Research, Edited by:Narahari Rao, K., and Mathews, C.W., New York:Academic Press.
21. Watson, J.K., 1977. Vibrational Spectra and Structure, Edited by:Durig, J.R., Vol. 6, New York:Elsevier.
22. Papousẽk, D., and Aliev, M.R., 1982. Molecular Vibrational Spectra, New York:Elsevier.
23. Gaw, J.F., Willets, A., Green, W.H., and Handy, N.C., 1991. Advances in Molecular Vibrations and Collision Dynamics, Edited by:Bowman, J.M., Greenwich:JAI Press.
24. Hoy, A.R., Mills, I.M., and Strey, G., 1972. Molec. Phys., 24:1265–1265.
25. See, e.g. Califano S., Vibrational States Wiley Chichester 1976 also Carter, S., and Handy, N. C., 1988, Comput. Phys., 51, 49.
26. Senekowitsch, J., 1989. Ph.D. thesis Frankfurt
27. Palmieri, P., Tarroni, R., Hühn, M.M., Handy, N.C., and Willetts, A., 1995. Chem. Phys., 190:327–327.
28. Gaw, J.F., Handy, N.C., Palmieri, P., and Degli Esposti, A., 1988. J. chem. Phys., 89:959–959.
29. Amost, R.D., Handy, N.C., Green, W.H., Jayatilaka, D., Willetts, A., and Palmieri, P., 1991. J. chem. Phys., 95:8323–8323.
30. Handy, N.C., 1987. Molec. Phys., 61:207–207.
31. Carter, S., and Handy, N.C., 1986. Molec. Phys., 57:175–175.
32. Carter, S., and Handy, N.C., 1986. Comput. Phys. Rep., 5:117–117.
33. Whitehead, R.J., and Handy, N.C., 1975. J. chem. Phys., 55:356–356.
34. Carter, S., Handy, N.C., and Mills, I.M., 1990. Phil. Trans. R. Soc. Lond. A, 332:309–309.
35. Carter, S., Mills, I.M., and Handy, N.C., 1990. J. chem. Phys., 93:3772–3772.
36. Carter, S., Mills, I.M., and Handy, N.C., 1993. J. chem. Phys., 99:4379–4379.
37. Cazzoli, G., and Dore, L., unpublished
38. Gordy, W., and Cook, R.L., 1984. Microwave Molecular Spectra, 3rd Edn, New York:Wiley.
39. Gudeman, C.S., Begemann, M.H., Pfaff, J., and Saykally, R.J., 1983. Phys. Rev. Lett., 50:727–727.
40. Liu, D.-J., Lee, S.-T., and Oka, T., 1988. J. molec. Spectrosc., 128:236–236.
41. Foster, S.C., and McKellar, A.R.W., 1984. J. chem. Phys., 81:3424–3424.
42. Kawaguchi, K., Yamada, C., Saito, S., and Hirota, E., 1985. J. chem. Phys., 82:1750–1750.
43. Davies, P.B., Hamilton, P.A., and Rothwell, W.J., 1984. J. chem. Phys., 81:1598–1598.