New bases for the evaluation of interaction energies: An ab initio study of the CO-Ne van der Waals complex intermolecular potential and ro-vibrational spectrum

Chemical Physics

Volumn 386, Issue 1-3, 2011, Pages 88-94

  Capelo, Silvia Bouzón ^a   Baranowska ŁCzkowska, Angelika ^a,b   Fernández, Berta ^a  

^a s n   (Spain)

^b KAZIMIERZ WIELKI UNIVERSITY   (Poland)

Author keywords

CCSD(T) interaction energies; CO Ne van der Waals complex basis sets; Ro vibrational spectrum

Indexed keywords

EID: 80051474487     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.06.027     Document Type: Article

References (41)

1. G. Chałasiński, and M.M. Szczśniak Chem. Rev. 94 1994 1723
2. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
3. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
4. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
5. C. Møller, and M.S. Plesset Phys. Rev. 46 1934 618
6. A. Baranowska, and A.J. Sadlej J. Comput. Chem. 31 2010 552
7. A. Baranowska, S.B. Capelo, and B. Fernández Phys. Chem. Chem. Phys. 12 2010 13586
8. F. Jensen J. Chem. Phys. 117 2002 9234
9. A. Baranowska, B. Fernández, A. Rizzo, and B. Jansík Phys. Chem. Chem. Phys. 11 2009 9871
10. R. Moszynski, T. Korona, P.E.S. Wormer, and A. van der Avoird J. Phys. Chem. A 101 1997 4690
11. B. Jeziorski, R. Moszynski, and K. Szalewicz Chem. Rev. 94 1994 1887
12. G.C. McBane, and S.M. Cybulski J. Chem. Phys. 110 1999 11734
13. D.E. Woon, and T.H. Dunning J. Chem. Phys. 100 1994 2975
14. T.H. Dunning J. Chem. Phys. 90 1989 1007
15. R.A. Kendall, T.H. Dunning, and R.J. Harrison J. Chem. Phys. 96 1992 6796
16. V. Subramanian, K. Chitra, D. Sivanesan, R. Amutha, and S. Sankar Chem. Phys. Lett. 307 1999 493
17. H. Koch, B. Fernández, and O. Christiansen J. Chem. Phys. 108 1998 2784
18. R.W. Randall, A.J. Cliffe, B.J. Howard, and A.R.W. McKellar Mol. Phys. 79 1993 1113
19. A.R.W. McKellar, and M.-C. Chan Mol. Phys. 93 1998 253
20. A.J. Sadlej Collect. Czech. Chem. Commun. 53 1988 1995
21. A.J. Sadlej Theor. Chim. Acta 79 1991 123
22. I. Cernusak, V. Kello, and A.J. Sadlej Collect. Czech. Chem. Commun. 68 2003 211
23. A.J. Sadlej Chem. Phys. Lett. 47 1977 50
24. A. Baranowska, and A.J. Sadlej Chem. Phys. Lett. 398 2004 270
25. Z. Benkova, A.J. Sadlej, R.E. Oakes, and S.E.J. Bell J. Comput. Chem. 26 2005 145
26. Z. Benkova, A.J. Sadlej, R.E. Oakes, and S.E.J. Bell Theor. Chem. Acc. 113 2005 238
27. A. Baranowska, M. Siedlecka, and A.J. Sadlej Theor. Chem. Acc. 118 2007 959
28. F. van Duijneveldt, Research Report RJ 945, 1971.
29. G. Karlström, R. Lindh, P.-A. Malmqvist, B.O. Roos, U. Ryde, V. Veryazov, P.O. Widmark, M. Cossi, B. Schimmelpfennig, and P. Neogrady Comput. Mater. Sci. 28 2003 222
30. J. Kobus Comp. Lett. 3 2007 71
31. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
32. dalton, A Molecular Electronic Structure Program, Release 2.0, 2005. .
33. K. Huber, and G. Herzberg Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules 1979 Van Nostrand Reinhold New York
34. H. Partridge J. Chem. Phys. 90 1989 1043
35. S.M. Cybulski, and R.R. Toczyłowski J. Chem. Phys. 111 1999 10520
36. R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S.A. Kucharski, H.L. Williams, and B.M. Rice J. Chem. Phys. 110 1999 785
37. R.R. Toczyłowski, and S.M. Cybulski J. Chem. Phys. 112 2000 4604
38. T.B. Pedersen, J.L. Cacheiro, B. Fernández, and H. Koch J. Chem. Phys. 117 2002 6562
39. K.T. Tang, and J.P. Toennies J. Chem. Phys. 80 1984 3726
40. J. Tennyson, S. Miller, and C.R.L. Sueur Comput. Phys. Commun. 75 1993 339
41. K.A. Walker, T. Ogata, W. Jäger, and M.C.L. Gerry J. Chem. Phys. 106 1997 7519