Ab initio potential energy surface and infrared spectrum of the Ne-CO complex

Journal of Physical Chemistry A

Volumn 101, Issue 26, 1997, Pages 4690-4698

  Moszynski, Robert ^a   Korona, Tatiana ^a   Wormer, Paul E S ^b   Van Der Avoird, Ad ^b  

^a UNIVERSITY OF WARSAW   (Poland)

^b RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CARBON MONOXIDE; ELECTRON TRANSITIONS; INFRARED SPECTROSCOPY; MOLECULAR VIBRATIONS; NEON;

DISPERSION ENERGY; INTERACTION ENERGY; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACE;

COMPLEXATION;

EID: 0031164344     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9708557     Document Type: Article

References (50)

1. Moszynski, R.; Jeziorski, B.; Wormer, P. E. S.; van der Avoird, A. Chem. Phys. Lett. 1994, 221, 161.
2. van der Avoird, A. J. Chem. Phys. 1993, 98, 5327.
3. Riedle, E.; van der Avoird, A. J. Chem. Phys. 1996, 104, 882.
4. Brewer, J. AFOSR Report No. MRL-2915-C, 1967.
5. Vatter, K.; Schmidt, H. J.; Elias, E.; Schramm, B. Ber. Bunsenges. Phys. Chem. 1996, 100, 73.
6. Kestin, J.; Ro, S. T.; Wakeham, W. A. Ber. Bunsenges. Phys. Chem. 1982, 86, 753.
7. Trengove, R. D.; Robjohns, H. L.; Dunlop, P. J. Ber. Bunsenges. Phys. Chem. 1984, 88, 450.
8. Randall, R. W.; Cliffe, A. J.; Howard, B. J.; McKellar, A. R. W. Mol. Phys. 1993, 79, 1113.
9. Williams, H. L.; Szalewicz, K.; Jeziorski, B.; Moszynski, R.; Rybak, S. J. Chem. Phys. 1993, 98, 1279.
10. Moszynski, R.; Wormer, P. E. S.; Jeziorski, B.; van der Avoird, A. J. Chem. Phys. 1994, 101, 2811.
11. Moszynski, R.; Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1995, 102, 8385.
12. Moszynski, R.; Korona, T.; Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1995, 102, 321.
13. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887.
14. Jeziorski, B.; Kolos, W. Int. J. Quantum Chem. (Suppl. 1) 1977, 12, 91.
15. Szalewicz, K.; Jeziorski, B. Mol. Phys. 1979, 38, 191.
16. Jeziorska, M.; Jeziorski, B.; Cizek, J. Int. J. Quantum Chem. 1987, 32, 149.
17. Moszynski, R.; Heijmen, T. G. A.; Jeziorski, B. Mol. Phys. 1996, 88, 741.
18. Sadlej, A. J. Mol. Phys. 1980, 39, 1249.
19. Jaszunski, M. Mol. Phys. 1980, 39, 777.
20. Jeziorski, B.; Bulski, M.; Piela, L. Int. J. Quantum Chem. 1976, 10, 281.
21. Moszynski, R.; Jeziorski, B.; Ratkiewicz, A.; Rybak, S. J. Chem. Phys. 1993, 99, 8856.
22. Moszynski, R.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 1994, 100, 1312.
23. Moszynski, R.; Jeziorski, B.; Rybak, S.; Szalewicz, K.; Williams, H. L. J. Chem. Phys. 1994, 100, 5080.
24. Rybak, S.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 1991, 95, 6576.
25. Moszynski, R.; Cybulski, S. M.; Chalasinski, G. J. Chem. Phys. 1994, 100, 4998.
26. Chalasinski, G.; Jeziorski, B. Theor. Chim. Acta 1977, 46, 277.
27. Moszynski, R.; Jeziorski, B.; Diercksen, G. H. F.; Viehland, L. A. J. Chem. Phys. 1994, 101, 4697.
28. Moszynski, R.; Jeziorski, B.; Szalewicz, K. Int. J. Quantum Chem. 1993, 45, 409.
29. Williams, H. L.; Szalewicz, K.; Moszynski, R.; Jeziorski, B. J. Chem. Phys. 1995, 103, 4586.
30. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572.
31. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830.
32. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1994, 100, 2974.
33. Diercksen, G. H. F.; Sadlej, A. J. Chem. Phys. 1985, 96, 17, 43.
34. Jeziorski, B.; Moszynski, R.; Ratkiewicz, A.; Rybak, S.; Szalewicz, K.; Williams, H. L. SAPT: A Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interactions. In Methods and Techniques in Computational Chemistry: METECC-94, vol. B Medium Size Systems; Clementi, E., Ed.; STEF: Cagliari, 1993; p 79.
35. Hettema, H.; Wormer, P. E. S.; Thakkar, A. J. Mol. Phys. 1993, 80, 533.
36. Wormer, P. E. S.; Hettema, H. J. Chem. Phys. 1992, 97, 5592.
37. Wormer, P. E. S.; Hettema, H. POLCOR package, Nijmegen, 1992.
38. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
39. Chalasinski, G.; Jeziorski, B. Mol. Phys. 1974, 27, 649.
40. Knowles, P. J.; Meath, W. J. Mol. Phys. 1986, 59, 965.
41. Knowles, P. J.; Meath, W. J. Mol. Phys. 1987, 60, 1143.
42. Tang, K. T.; Toennies, J. P. J. Chem. Phys. 1984, 80, 3726.
43. Moszynski, R.; Korona, T.; Heijmen, T. G. A.; Wormer, P. E. S.; van der Avoird, A.; Schramm, B. Pol. J. Chem., submitted for publication.
44. van der Avoird, A.; Wormer, P. E. S.; Moszynski, R. Chem. Rev. 1994, 94, 1931.
45. Bratoz, S.; Martin, M. L. J. Chem. Phys. 1965, 42, 1051.
46. Tennyson, J.; Sutcliffe, B. T. J. Chem. Phys. 1982, 77, 4061.
47. Brocks, G.; van der Avoird, A.; Sutcliffe, B. T.; Tennyson, J. Mol. Phys. 1983, 50, 1025.
48. Brink, D. M.; Satchler, G. R. Angular Momentum; Clarendon: Oxford, 1975.
49. Handbook of Chemistry and Physics; Weast, R. C., Asth, M. J., Eds.; CRC Press: Boca Raton, FL, 1981.
50. Varberg, T. D.; Evenson, K. M. Ap. J. 1992, 385, 763.