Density functional theory test study on the CO ···· He dimer

International Journal of Quantum Chemistry

Volumn 95, Issue 2, 2003, Pages 177-183

  Salazar, Mary C ^a   Paz, José L ^a   Hernández, Antonio J ^a   Manzanares, Carlos I ^b   Ludeña, Eduardo V ^c  

^a UNIVERSIDAD SIMÓN BOLÍVAR   (Venezuela)

^b BAYLOR UNIVERSITY   (United States)

^c INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

Author keywords

Ab initio; CO He; Density; Functional; Van der Waals

Indexed keywords

HYDROGEN BONDS; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL THEORY; PERDEW-WANG CORRELATION; POLLER-PLESSET PERTURBATION;

DIMERS;

EID: 0141939176     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10669     Document Type: Article

References (51)

1. McKellar, A.R.W.; J Chem Phys 1998, 108, 1811.
2. McKellar, A.R.W. J Chem Phys. 2000, 113, 525.
3. Pak, I.; Surin, L.A.; Dunesh, B.S.; Roth, D.A.; Lewen, F.; Winnewiser, G. Chem Phys Lett 1999, 304, 145.
4. McKellar, A.R.W.; Xu, Y.; Jäger W.; Bissonnette, C. J Chem Phys 1999; 110, 10766.
5. Brutschy, B; Hobza P. (Guest Eds.) Chem Rev 2000, 100, entire issue.
6. Hobza, P.; Zabradnik, R. The Role of van der Waals Systems in Physical Chemistry and in the Biodisciplines; Elsevier: Amsterdam, 1988, Chapter 1.
7. Scheiner, S. In Lipkowitz, K.B; Boyd, D.B. Eds. Reviews in Computational Chemistry, Vol. 2, VCH: New York, 1990; p. 165.
8. Kukawska-Tamawska, B.; Chalasiǹski, G.; Olszewski, K. J Chem Phys 1994, 101, 4964.
9. Tao, F.-M.; Drucker, S.; Cohen, R.C.; Klemperer, W. J Chem Phys 1994, 101, 8680.
10. Heijimen, T.G.A.; Moszynski, R.; Wormer, P.E.S.; van der Avoird, A. J Chem Phys 1997, 107, 9921
11. Moszynski, R.; Korona, T.; Wormer, P.E.S.; Van der Avoird, A. J Chem Phys 1995, 103, 321.
12. Gianturco, F.A.; Lewerenz, M.; Paesani, F.; Toennies, J.P. J Chem Phys 2000, 112, 2239.
13. Maitland, G. C.; Rigby, M.; Smith, E.B.; Wakeham, W.A. Intermolecular Forces; Oxford University Press: Oxford 1981.
14. Springborg, M., Ed. Density-Functional Methods in Chemistry and Material Science; Wiley: New York, 1997, 105.
15. Chapman D.M.; Müller-Dethleís, K.; Peel, J.B. J Chem Phys 1999, 111, 1955.
16. Aloisio, S.; Francisco, J.S. J Phys Chem A 2000, 104, 404
17. Sodupe, M.; Bertran, J.; Rodriguez-Santiago, L.; Baerends, E.J. J Phys Chem 1999, 103, 166.
18. Ruiz, E.; Salahub, D.; Vela A. J Phys Chem 1996, 100, 12265.
19. Zhang, Y.; Pan, W.; Yang, W. J Chem Phys 1997, 107, 7921
20. Couronne, O.; Ellinger, Y. Chem Phys Lett 1999, 306, 71.
21. Welsolowski, T.A.; Parisel, O.; Ellinger, Y.; Weber, J. J Phys Chem 1997, 101, 7818.
22. Perdue, J.P. In Ziesche, P.;Eschrig, H. Eds. Proceedings of the 21st Annual International Symposium on the Electronic Structure of Solids; Acedemic Verlag: Berlin, 1991; p.1.
23. Adamo, C.; Barone, V. J Chem Phys 1998, 108, 664.
24. Salazar, M.C.; Paz, J.L.; Hernández, A.J.; Manzanares, C.; Ludeña, E.V. Theor Chem Acc 2001, 106, 218.
25. Kohn, W.; Sham, L. J Phys Rev A 1965, 140, 1133.
26. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakczewski, V.G.; montgomery, J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill. P.M.W.; Johnson, B.G.; chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Popple, J.A. Gaussian 98 (Revision A.7); Gaussian: Pittsburgh 1998.
27. Boys, S.; Bernardi, F. Mol Phys 1970, 19, 553.
28. Gutowski, M.; Chalasiński, G.J Chem Phys 1993, 98, 5540.
29. Diercksen, G.H.F.; Kellö, V.; Sadlej, A.J. J Chem Phys 1985, 96, 59.
30. Paldus, J.; C̊izek, J. Adv Quantum Chem. 1975, 9, 105.
31. Wilson, S. Comp Phys Rep 1985, 2, 389.
32. Salazar, M.C.; Paz, J.L.; Hernandez, A.J. J Mol Struct (Theochem), 2000, 493, 133.
33. Salazar, M.C.; Paz J.L; Hernandez, A.J. J Mol Struct (Theochem) 1999, 464, 183.
34. Ching, Hu; Thakkar, A.J. J Chem Phys 1996, 104, 2541.
35. Godbout, D.R.; Salahub, J.; Andzelm, J.; Wimmer, E. Can J Chem 70 (1992) 560.
36. Labanowski, J.K.; Andzelm, J.K. Density Functional Methods in Chemistry; Springer-Verlag, Berlin, 1991, 7-31.
37. Tao, F-M.; Pan Y-K. J Chem Phys 1992, 97, 4989
38. Tao, F.-M. J Chem Phys 1992, 98, 3049.
39. Tao, F.-M. J Chem Phys 1999, 111, 2407.
40. Diercksen, G.H.F.; A. J. Hernández, J. Mol. Struct. (Theochem) 254 (1992) 191
41. Mansfield, C.R.; Peck, E.R. J Opt Soc Am 1976, 59, 199.
42. Le Roy, LJ; Bissonnette, C.; Wu, T.H.; Dham, A.K.; Meath, W.J. Faraday Discuss Chem Soc 1994; 97, 81.
43. Chuaqui, C.E.; Le Roy, R.J. McKellar, A.R.W. J Chem Phys 1994, 101, 39.
44. Sadlej, A.J. Collect Czech Chem Comm 1988, 53, 1995
45. Sadlej, A.J. Theor Chim Acta 1991, 79, 123.
46. Garrison, B.J.; Lester, W.A.; Schaefer, H.F. J Chem Phys 1975, 63, 1449.
47. Cooley, J.W. Math Comp 1961, 15, 363.
48. Neisius, D.; Verhaeger, G. Chem Phys Lett 1979, 66, 358.
49. Neisius, D.; Verhaeger, G Chem Phys Lett 1981, 78, 147
50. Neisius, D.; Verhaeger, G. Chem Phys Lett 1982, 89, 228.
51. Consejo Nacional de Investigaciones Cientificas CONICIT (grants: G-97000741,G-97000593, and S1-95000503).