Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule

Molecular Physics

Volumn 98, Issue 23, 2000, Pages 1925-1938

  Boggio Pasqua, M ^a   Voronin, A I ^a   Halvick, Ph ^a   Rayez, J C ^a   Varandas, A J C ^b  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DISSOCIATION; ELECTRONIC DENSITY OF STATES; HAMILTONIANS; MOLECULAR PHYSICS; MOLECULES; NUMERICAL METHODS; POTENTIAL ENERGY;

DOUBLE MANY BODY EXPANSION SCHEME; POTENTIAL ENERGY SURFACES;

HYDROCARBONS;

EID: 0034635072     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/002689700750036944     Document Type: Article

References (51)

1. Ziurys, L. M., Saykally, R. J., Plambeck R., and Erickson, N., 1974, Astrophys. J., 193, L115.
2. Suzuki, H., 1983, Astrophys. J., 272, 579.
3. Zhang, J., Riehn, C. W., Dillugan, M., and Wittig, C., 1995, J. chem. Phys., 103, 6815.
4. Boggio-Pasqua, M., Halvick, Ph., Rayez, M.-T., Rayez, J.-C., and Robbe, J.-M., 1998, J. phys. Chem. A, 102, 2009.
5. Hsu, Y. C., Min Lin, J., Papousek, D., and Tsai, J., 1995, J. chem. Phys., 103, 5919.
6. Forney, D., Jacox, M. E., and Thompson, W. E., 1995, J. molec. Spectrosc., 170, 178.
7. Boggio-Pasqua, M., Voronin, A. I., Halvick, Ph., and Rayez, J.-C., 2000, Phys. Chem. Chem. Phys., 2, 1693.
8. Baer, M., 1975, Chem. Phys. Lett., 35, 112.
9. Baer, M., 1976, Chem. Phys., 15, 49.
10. Baer, M., 1980, Molec. Phys., 40, 1011.
11. Halvick, Ph., and Truhlar, D. G., 1992, J. chem. Phys., 96, 2895.
12. Macias, A., and Riera, A., 1978, J. Phys. B, 11, L489.
13. Werner, H-J., and Meyer, W., 1981, J. chem. Phys., 74, 5802.
14. Petrongolo, C., Hirsch, G., and Buenker, R. J., 1990, Molec. Phys., 70, 825.
15. Hirsch, G., Buenker, R. J., and Petrongolo, C., 1990, Molec. Phys., 70, 835.
16. Peric, M., Buenker, R. J., and Peyerimhoff, S. D., 1990, Molec. Phys., 71, 673.
17. Dobbyn, A. J., and Knowles, P. J., 1997, Molec. Phys., 91, 1107.
18. Dobbyn, A. J., Connor, J. N. L., Beslay, N. A., Knowles, P. J., and Schatz, G. C., 1999, Phys. Chem. Chem. Phys., 1, 957.
19. Varandas, A. J. C., 1984, Molec. Phys., 53, 1303.
20. Varandas, A. J. C., 1985, J. molec. Struct. Theochem. 120, 401.
21. Varandas, A. J. C., 1988, Adv. chem. Phys., 74, 255.
22. Varandas, A. J. C., Brandao, J., and Quintales, L. A. M., 1988, J. phys. Chem., 92, 3732.
23. Pastrana, M. R., Quintales, L. A. M., Brandao, J., and Varandas, A. J. C., 1990, J. phys. Chem., 94, 8073.
24. Varandas, A. J. C., and Voronin, A. I., 1995, Molec. Phys., 95, 497.
25. Varandas, A. J. C., and Pais, A. A. C. C., 1988, Molec. Phys., 65, 843.
26. Varandas, A. J. C., 1987, Intl. J. Quantum Chem., 32, 563.
27. Varandas, A. J. C., and Pais, A. A. C. C., 1991, Theoretical and Computational Models for Organic Chemistry, edited by S. J. Formosinho, I. G. Czimadia, and L. G. Arnaut (Dordrecht: Kluwer).
28. Varandas, A. J. C., and Yu, H. G., 1997, Molec. Phys., 91, 301.
29. Varandas, A. J. C., 1987, Molec. Phys., 60, 527.
30. Le Roy, R. J., 1973, Spec. Periodical Rep. chem. Soc. molec. Spectrosc., 1, 113.
31. Desclaux, J. P., 1973, At. Data nucl. Data Tables, 12, 311.
32. Cummings, F. E., 1975, J. chem. Phys., 63, 4960.
33. Margoliash, D. J., and Meath, W. J., 1978, J. chem. Phys., 68, 1426.
34. Maeder, F., and Kutzelnigg, W., 1979, Chem. Phys., 42, 95.
35. Graff, M. M., and Wagner, A. F., 1990, J. chem. Phys., 92, 2423.
36. Varandas, A. J. C., 1996, J. chem. Phys., 105, 3524.
37. Werner, H.-J., and Knowles, P. J., 1988, J. chem. Phys., 89, 5803
38. Werner, H.-J., and Knowles, P. J. 1985, J. chem. Phys., 82, 5053
39. Knowles, P. J., and Werner, H.-J., 1988, Chem. Phys. Lett., 145, 514
40. Knowles, P. J., and Werner, H.-J., 1985, Chem. Phys. Lett., 115, 259.
41. Dunning, T. H., 1989, J. chem. Phys., 90, 1007.
42. Werner, H.-J., and Knowles, P. J., 1996, Molpro Version 96.3
43. Werner, H.-J., and Knowles, P. J., 1998, Molpro Version 98.1, University of Birmingham.
44. Mathcad 4.0, 1993 (Mathsoft Inc).
45. Marquardt, D. W., 1963, J. Soc. Industr. appl. Math., 11, 431.
46. Bogey, M., Demuynck, C., and Destombes, J. L., 1989, Molec. Phys., 66, 955.
47. Yan, W. B., Dane, C. D., Zeitz, D., Hall, J. L., and Curl, R. F., 1987, J. molec. Spectrosc., 123, 486.
48. Ervin, K. M., Gronert, S., Barlow, S. E., Gilles, M. K., Harrison, A. G., Bierbaum, V. M., DePuy, C. H. Lineberger, W. C., and Ellison, G. B., 1990, J. Amer. chem. Soc., 112, 5750.
49. Urdahl, R. S., Bao, Y., and Jackson, W. M., 1991, Chem. Phys. Lett., 178, 425.
50. Tully, J. C., 1990, J. chem. Phys., 93, 1061.
51. Brown, F. B., and Truhlar, D. G., 1985, Chem. Phys. Lett., 117, 307.