Collect. Czech. Chem. Commun. 2004, 69, 189-212
https://doi.org/10.1135/cccc20040189

A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O2 Radicals

Juraj Raaba, Andrej Antušeka,b, Stanislav Biskupičc and Miroslav Urbana,*

a Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, SK-842 15 Bratislava, Slovakia
b Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-842 36 Bratislava, Slovakia
c Department of Physical Chemistry, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovakia

References

1. Hobza P., Zahradník R.: Intermolecular Complexes (The Role of van der Waals Systems in Physical Chemistry and in Biodisciplines). Elsevier, Amsterdam 1988.
2. Hobza P., Zahradník R.: Chem. Rev. 1988, 88, 871. <https://doi.org/10.1021/cr00088a004>
3. Chalasiński G., Szcześniak M. M.: Chem. Rev. 2000, 100, 4227. <https://doi.org/10.1021/cr990048z>
4. Burda J. V., Zahradník R., Hobza P., Urban M.: Mol. Phys. 1996, 89, 425. <https://doi.org/10.1080/00268979609482483>
5. Leopold K. R., Fraser G. T., Novick S. E., Klemperer W.: Chem. Rev. 1994, 94, 1807. <https://doi.org/10.1021/cr00031a004>
6. Nesbitt D. J.: Annu. Rev. Phys. Chem. 1994, 45, 367. <https://doi.org/10.1146/annurev.pc.45.100194.002055>
7. Cohen R. C., Saykally R. J.: J. Phys. Chem. 1992, 96, 1024. <https://doi.org/10.1021/j100182a006>
8. Hutson J. M.: Annu. Rev. Phys. Chem. 1993, 41, 423.
9. Bacic Z., Miller R. E.: J. Phys. Chem. 1996, 100, 12945. <https://doi.org/10.1021/jp960574j>
10. Furio N., Ali A., Dagdigian P. J.: Chem. Phys. Lett. 1986, 125, 561. <https://doi.org/10.1016/0009-2614(86)87099-3>
11. Furio N., Ali A., Dagdigian P. J.: J. Chem. Phys. 1986, 85, 3860. <https://doi.org/10.1063/1.450906>
12. Jihua G., Ali A., Dagdigian P. J.: J. Chem. Phys. 1986, 85, 7098. <https://doi.org/10.1063/1.451396>
13. Ali A., Jihua G., Dagdigian P. J.: J. Chem. Phys. 1987, 87, 2045. <https://doi.org/10.1063/1.453179>
14. Werner H. J., Follmeg B., Alexander M. H.: J. Chem. Phys. 1988, 89, 3139. <https://doi.org/10.1063/1.454971>
15. Halpern J. B., Huong Y., Titauchuk T.: Astrophys. Space Sci. 1996, 236, 11. <https://doi.org/10.1007/BF00644317>
16. Mack P., Dyke J. M., Wright T. G.: J. Chem. Soc. 1998, 94, 629.
17. Zolotoukhina T. N., Kotake S.: J. Chem. Phys. 1993, 99, 2855. <https://doi.org/10.1063/1.465194>
18. Mills P. D. A., Western C. M., Howard B. J.: J. Phys. Chem. 1986, 90, 4961. <https://doi.org/10.1021/j100412a019>
19. Yang M., Alexander M. H.: J. Chem. Phys. 1995, 103, 6973. <https://doi.org/10.1063/1.470323>
20. Lee E. P. F., Wright T. G.: J. Chem. Phys. 1998, 109, 157. <https://doi.org/10.1063/1.476533>
21. Klos J., Chalasiński G., Berry M. T., Bukowski R., Cybulski S. M.: J. Chem. Phys. 2000, 112, 2195. <https://doi.org/10.1063/1.480785>
22. van Lenthe J. H., Duijneveldt F. B.: J. Chem. Phys. 1984, 81, 3168. <https://doi.org/10.1063/1.448021>
23. Jaquet R., Staemmler V.: J. Chem. Phys. 1986, 101, 243.
24. Cybulski S. M., Burcl R., Szceśniak M. M., Chalasiński G.: J. Chem. Phys. 1996, 104, 7997. <https://doi.org/10.1063/1.471516>
25. Keil M., Slankas J. T., Kuppermann A.: J. Chem. Phys. 1979, 70, 541. <https://doi.org/10.1063/1.437168>
26. Faubel M., Kohl K. H., Toennies J. P., Gianturco F. A.: J. Chem. Phys. 1983, 78, 5629. <https://doi.org/10.1063/1.445443>
27. Beneventi L., Casavecchia P., Pirani F., Vecchiocattivi F., Volpi G. G., Brocks G., van der Avoird A., Heijmen B., Reuss J.: J. Chem. Phys. 1991, 95, 195. <https://doi.org/10.1063/1.461475>
28. Aquilanti V., Ascenzi D., Cappelletti D., Pirani F.: Nature (London) 1994, 371, 399. <https://doi.org/10.1038/371399a0>
29. Aquilanti V., Ascenzi D., de Castro Vítores, Pirani F., Cappelletti D.: J. Chem. Phys. 1999, 111, 2620. <https://doi.org/10.1063/1.479537>
30. Fair J. R., Nesbitt D. J.: J. Chem. Phys. 1999, 111, 6821. <https://doi.org/10.1063/1.479975>
31. Groenenboom G. C., Struniewicz I. M.: J. Chem. Phys. 2000, 113, 9562. <https://doi.org/10.1063/1.1321311>
32. Lukeš V., Laurinc V., Biskupič S.: J. Comput. Chem. 1999, 20, 857. <https://doi.org/10.1002/(SICI)1096-987X(199906)20:8<857::AID-JCC10>3.0.CO;2-#>
33. Buckingham A. D. in: Intermolecular Interactions: From Diatomics to Biopolymers (B. Pullman, Ed.), p. 1. Willey, New York 1978.
34. Chalasiński G., Gutowski M.: Chem. Rev. 1988, 88, 943. <https://doi.org/10.1021/cr00088a007>
35. Chalasiński G., Szcześniak M. M.: Chem. Rev. 1994, 94, 1723. <https://doi.org/10.1021/cr00031a001>
36. Vrábel I., Lukeš V., Laurinc V., Biskupič S.: J. Phys. Chem. 2000, 104, 96. <https://doi.org/10.1021/jp992485n>
37. Urban M., Neogrády P., Raab J., Diercksen G. H. D.: Collect. Czech. Chem. Commun. 1998, 63, 1409. <https://doi.org/10.1135/cccc19981409>
38. Medveď M., Urban M., Kellö V., Diercksen G. H. F.: J. Mol. Struct. (THEOCHEM) 2001, 547, 219. <https://doi.org/10.1016/S0166-1280(01)00472-9>
39. Neogrády P., Medveď M., Černušák I., Urban M.: Mol. Phys. 2002, 100, 541. <https://doi.org/10.1080/00268970110095660>
40. Boys S. F., Bernardi F.: Mol. Phys. 1970, 19, 553. <https://doi.org/10.1080/00268977000101561>
41. Raghavachari K., Trucks G. W., Pople J. A., Head-Gordon M.: Chem. Phys. Lett. 1985, 157, 479. <https://doi.org/10.1016/S0009-2614(89)87395-6>
42. Urban M., Noga J., Cole S. J., Bartlett R. J.: J. Chem. Phys. 1985, 83, 4041. <https://doi.org/10.1063/1.449067>
43. Neogrády P., Urban M.: Int. J. Quantum Chem. 1995, 55, 187. <https://doi.org/10.1002/qua.560550214>
44. Knowles P. J., Hampel C., Werner H.-J.: J. Chem. Phys. 1993, 99, 5219. <https://doi.org/10.1063/1.465990>
45. Szalay P., Gauss J.: J. Chem. Phys. 1997, 107, 9028. <https://doi.org/10.1063/1.475220>
46a. Paldus J.: J. Chem. Phys. 1977, 67, 303. <https://doi.org/10.1063/1.434526>
46b. Li X., Paldus J.: J. Chem. Phys. 1997, 102, 2012.
47. Janssen C. L., Schaefer III H. F.: Theor. Chim. Acta 1991, 79, 1. <https://doi.org/10.1007/BF01113327>
48. Neogrády P., Urban M., Hubač I.: J. Chem. Phys. 1994, 100, 3706. <https://doi.org/10.1063/1.466359>
49. Andersson K., Barysz M., Bernhardsson A., Blomberg M. R. A., Cooper D. L., Fleig T., Fülscher M. P., de Graaf C., Hess B. A., Karlström G., Lindh R., Malmqvist P.-Å., Neogrády P., Olsen J., Roos B. O., Sadlej A. J., Schütz M., Schimmelpfennig B., Seijo L., Serrano-Andrés L., Siegbahn P. E. M., Stalring J., Thorsteinsson T., Veryazov V., Widmark P.-O.: MOLCAS, Version 5. Lund University, Lund 2000.
50. Dunning T. H., Jr.: J. Chem. Phys. 1989, 90, 1007. <https://doi.org/10.1063/1.456153>
51a. Woon D. E., Dunning T. H., Jr.: J. Chem. Phys. 1994, 100, 2975. <https://doi.org/10.1063/1.466439>
51b. Kendall R. A., Dunning T. H., Jr., Harrison R. J.: J. Chem. Phys. 1992, 96, 6796. <https://doi.org/10.1063/1.462569>
52. Woon D. E., Dunning T. H., Jr.: J. Chem. Phys. 1994, 100, 2975. <https://doi.org/10.1063/1.466439>
53. van Mourik T., Dunning T. H., Jr.: Mol. Phys. 1999, 96, 529. <https://doi.org/10.1080/00268979909482990>
54. Huber K. P., Herzberg H.: Molecular Spectra and Structure, Vol. IV. Van Nostrand Reinhold, New York 1979.
55. Williams H. L., Mas E. M., Szalewicz K., Jeziorski B.: J. Chem. Phys. 1995, 103, 7374. <https://doi.org/10.1063/1.470309>
56. Jeziorska M., Bukowski R., Cencek W., Jaszunski M., Jeziorski B., Szalewicz K.: Collect. Czech. Chem. Commun. 2003, 68, 463. <https://doi.org/10.1135/cccc20030463>
57. Halkier A., Helgaker T., Jorgensen P., Klopper W., Koch H., Olsen J., Wilson A. K.: Chem. Phys. Lett. 1998, 286, 243. <https://doi.org/10.1016/S0009-2614(98)00111-0>
58. Šroubková L., Zahradník R.: Helv. Chim. Acta 2001, 84, 1328. <https://doi.org/10.1002/1522-2675(20010613)84:6<1328::AID-HLCA1328>3.0.CO;2-0>
59. Halkier A., Koch H., Jorgensen P., Christiansen O.: Chem. Phys. Lett. 1992, 200, 113.
60. Alexander M. H.: J. Chem. Phys. 1999, 111, 7426. <https://doi.org/10.1063/1.480066>
61. Rae A. I. M.: Mol. Phys. 1975, 29, 467. <https://doi.org/10.1080/00268977500100401>
62. Jeziorski B., Moszynski R., Szalewicz K.: Chem. Rev. 1994, 94, 1887. <https://doi.org/10.1021/cr00031a008>
63. Jung J., Sun H.: Mol. Phys. 2001, 99, 1867. <https://doi.org/10.1080/00268970110078326>