Ab initio potential energy surface and infrared spectra of H2-CO and D2-CO van der Waals complexes

Journal of Chemical Physics

Volumn 108, Issue 9, 1998, Pages 3554-3565

  Jankowski, Piotr ^a,b   Szalewicz, Krzysztof ^a  

^a UNIVERSITY OF DELAWARE   (United States)

^b JAN DLUGOSZ UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001356752     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475347     Document Type: Article

References (58)

1. S. Green and P. Thaddeus, Astrophys. J. 205, 766 (1976).
2. A. R. W. McKellar, J. Chem. Phys. 93, 18 (1990).
3. A. R. W. McKellar, Chem. Phys. Lett. 186, 58 (1991).
4. A. Kuppermann, R. J. Gordon, and M. J. Coggiala, Discuss. Faraday Soc. 55, 145 (1975).
5. Ph. Bréchignac, A. Picard-Besselini, R. Charneau, and J. M. Launay, Chem. Phys. 53, 165 (1983).
6. G. J. Wilson, M. L. Turnidge, A. S. Solodukhin, and C. J. S. M. Simpson, Chem. Phys. Lett. 207, 521 (1993); M. L. Turnidge, G. J. Wilson, and C. J. S. M. Simpson, ibid. 227, 45 (1994).
7. G. J. Wilson, M. L. Turnidge, A. S. Solodukhin, and C. J. S. M. Simpson, Chem. Phys. Lett. 207, 521 (1993); M. L. Turnidge, G. J. Wilson, and C. J. S. M. Simpson, ibid. 227, 45 (1994).
8. J. Prisette, E. Kochanski, and D. R. Flower, Chem. Phys. 27, 373 (1978).
9. D. R. Flower, J. M. Launay, E. Kochanski, and J. Prisette, Chem. Phys. 37, 355 (1979).
10. L. L. Poulsen, Chem. Phys. 68, 29 (1982).
11. R. Schinke, H. Meyer, U. Buck, and G. H. F. Diercksen, J. Chem. Phys. 80, 5518 (1984).
12. Z. Bačić, R. Schinke, and G. H. F. Diercksen, J. Chem. Phys. 82, 236 (1985).
13. Z. Bačić, R. Schinke, and G. H. F. Diercksen, J. Chem. Phys. 82, 245 (1985).
14. J. P. Reid, C. J. S. M. Simpson, and H. M. Quiney, J. Chem. Phys. 106, 4931 (1997).
15. G. Danby, J. Furlong, D. Lodge, S. Miller, and A. Patel, J. Phys. B 26, 4127 (1993).
16. M. C. Salazar, A. de Castro, J. L. Paz, G. H. F. Diercksen, and A. J. Hernándes, Int. J. Quantum Chem. 55, 251 (1995).
17. G. Chalasiński and M. M. Szczȩśniak, Chem. Rev. 94, 1723 (1994).
18. B. Jeziorski, R. Moszyński, and K. Szalewicz, Chem. Rev. 94, 1887 (1994).
19. K. Szalewicz and B. Jeziorski, in Molecular Interactions-From van der Waals to Strongly Bound Complexes, edited by S. Scheiner (Wiley, New York, 1997), p. 3.
20. B. Jeziorski and K. Szalewicz in Encyclopedia of Computational Chemistry, edited by P. von Rague Schleyer (Wiley, 1997, in press).
21. H. L. Williams, K. Szalewicz, B. Jeziorski, R. Moszyński, and S. Rybak, J. Chem. Phys. 98, 1279 (1993).
22. R. Moszyński, B. Jeziorski, P. E. S. Wormer, and A. van der Avoird, Chem. Phys. Lett. 221, 161 (1994).
23. R. Moszyński, B. Jeziorski, A. van der Avoird, and P. E. S. Wormer, J. Chem. Phys. 101, 2825 (1994).
24. R. Moszyński, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 102, 8385 (1995).
25. R. Moszyński, T. Korona, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 103, 321 (1995).
26. V. F. Lotrich, H. L. Williams, K. Szalewicz, B. Jeziorski, R. Moszyński, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 103, 6076 (1995).
27. E. Mass, K. Szalewicz, R. Bukowski, and B. Jeziorski, J. Chem. Phys. 107, 4207 (1997).
28. M. Jeziorska, B. Jeziorski, and J. Cizek, Int. J. Quantum Chem. 32, 149 (1987).
29. R. Moszynski, T. G. A. Heijmen, and B. Jeziorski, Mol. Phys. 88, 741 (1996).
30. R. Moszyński, B. Jeziorski, A. Ratkiewicz, and S. Rybak, J. Chem. Phys. 99, 8856 (1993); R. Moszyński, S. M. Cybulski, and G. Chalasiński, ibid. 100, 4998 (1994).
31. R. Moszyński, B. Jeziorski, A. Ratkiewicz, and S. Rybak, J. Chem. Phys. 99, 8856 (1993); R. Moszyński, S. M. Cybulski, and G. Chalasiński, ibid. 100, 4998 (1994).
32. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
33. P. Piecuch, Mol. Phys. 59, 1067 (1986).
34. B. Jeziorski, R. Moszyński, A. Ratkiewicz, S. Rybak, K. Szalewicz, and H. L. Williams, in Methods and Techniques in Computational Chemistry: METECC94, Vol. B Medium-Size Systems, edited by E. Clementi, (STEF, Cagliari 1993), p. 79.
35. V. R. Saunders and M. F. Guest, ATMOL Program Package (SERC Daresbury Laboratory, Daresbury, Great Britain).
36. P. E. S. Wormer, F. Mulder, and A. van der Avoird, Int. J. Quantum Chem. 11, 959 (1977); P. E. S. Wormer, Thesis, Nijmegen, 1975; A. van der Avoird, P. E. S. Wormer, F. Mulder, and R. M. Berns, Top. Curr. Chem. 93, 1 (1980); P. E. S. Wormer and W. Rijks, Phys. Rev. A 33, 2929 (1986).
37. P. E. S. Wormer, F. Mulder, and A. van der Avoird, Int. J. Quantum Chem. 11, 959 (1977); P. E. S. Wormer, Thesis, Nijmegen, 1975; A. van der Avoird, P. E. S. Wormer, F. Mulder, and R. M. Berns, Top. Curr. Chem. 93, 1 (1980); P. E. S. Wormer and W. Rijks, Phys. Rev. A 33, 2929 (1986).
38. P. E. S. Wormer, F. Mulder, and A. van der Avoird, Int. J. Quantum Chem. 11, 959 (1977); P. E. S. Wormer, Thesis, Nijmegen, 1975; A. van der Avoird, P. E. S. Wormer, F. Mulder, and R. M. Berns, Top. Curr. Chem. 93, 1 (1980); P. E. S. Wormer and W. Rijks, Phys. Rev. A 33, 2929 (1986).
39. P. E. S. Wormer, F. Mulder, and A. van der Avoird, Int. J. Quantum Chem. 11, 959 (1977); P. E. S. Wormer, Thesis, Nijmegen, 1975; A. van der Avoird, P. E. S. Wormer, F. Mulder, and R. M. Berns, Top. Curr. Chem. 93, 1 (1980); P. E. S. Wormer and W. Rijks, Phys. Rev. A 33, 2929 (1986).
40. P. E. S. Wormer and H. Hettema, POLCOR package (University of Nijmegen, 1992).
41. R. J. Le Roy and J. M. Hutson, J. Chem. Phys. 86, 837 (1987).
42. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. 4, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
43. W. Gordy and R. L. Cook, Microwave Molecular Spectra, Techniques of Chemistry, Vol. 18 (Wiley, New York, 1984).
44. H. L. Williams, E. M. Mas, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 103, 7374 (1995).
45. H. Partridge, NASA Technical Memorandum, 101044.
46. R. Bukowski et al. (to be published).
47. T. H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
48. S. Huzinaga and M. Klobukowski, J. Mol. Struct. 167, 1 (1988); S. Huzinaga, M. Klobukowski, and H. Tatewaki, Can. J. Chem. 63, 1812 (1985).
49. S. Huzinaga and M. Klobukowski, J. Mol. Struct. 167, 1 (1988); S. Huzinaga, M. Klobukowski, and H. Tatewaki, Can. J. Chem. 63, 1812 (1985).
50. J. Sadlej, M. M. Szczesniak, and G. Chalasiński, J. Chem. Phys. 99, 5211 (1993).
51. K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
52. J. M. Hutson, Adv. Mol. Vibrat. Coll. Dyn. 1, 1 (1991).
53. J. M. Hutson, BOUND Computer Code, Version 5 (1993), distributed by Collaborative Computational Project no. 6 of the Science and Engineering Research Council (UK).
54. S. Green, J. Chem. Phys. 62, 2271 (1975).
55. J. M. Hutson, Comput. Phys. Commun. 84, 1 (1994).
56. A. E. Thornley and J. M. Hutson, J. Chem. Phys. 101, 5578 (1994).
57. J. M. Hutson and S. Green, MOLSCAT Computer Code, Version 14 (March 1995), distributed by Collaborative Computational Project no. 6 of the Science and Engineering Research Council (UK).
58. 2-CO. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information: e-mail: paps@aip.org or fax: (516) 576-2223.