Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes

Chemical Physics Letters

Volumn 441, Issue 4-6, 2007, Pages 332-335

  Fernández, Berta ^a   Pedersen, Thomas Bondo ^b   Sánchez de Merás, Alfredo ^c   Koch, Henrik ^d  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b LUND UNIVERSITY   (Sweden)

^c UNIVERSITY OF VALENCIA   (Spain)

^d NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTER SIMULATION; LIGANDS; PROTEINS; VAN DER WAALS FORCES;

COUPLED CLUSTER CALCULATIONS; FLUOROBENZENE; INTERACTION ENERGIES;

BENZENE;

EID: 34250205251     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.05.017     Document Type: Article

References (26)

1. Kukolich S.G., and Shea J.A. J. Chem. Phys. 77 (1982) 5242
2. Hobza P., Selzle H.L., and Schlag E.W. Chem. Rev. 94 (1994) 1767
3. Felker P.M., Maxton P.M., and Schaeffer M.W. Chem. Rev. 94 (1994) 1787
4. Klopper W., Lüthi H.P., Brupbacher Th., and Bauder A. J. Chem. Phys. 101 (1994) 9747
5. Sussmann R., Neuhausser R., and Neusser H.J. J. Chem. Phys. 103 (1995) 3315
6. Cagide Fajín J.L., Fernández B., and Felker P.M. J. Phys. Chem. A 109 (2005) 11602
7. Tao F., and Pan Y. Mol. Phys. 81 (1994) 507
8. Koch H., Fernández B., and Christiansen O. J. Chem. Phys. 108 (1998) 2784
9. Fernández B., Koch H., and Makarewicz J. J. Chem. Phys. 111 (1999) 5922
10. Cacheiro J.L., Fernández B., Koch H., Makarewicz J., Hald K., and Jørgensen P. J. Chem. Phys. 119 (2003) 4762
11. Sinnokrot M.O., and Sherrill C.D. J. Phys. Chem. 110 (2006) 10656
12. Tauer T.P., and Sherrill C.D. J. Phys. Chem. A 109 (2005) 10475
13. Ye X.Y., Li Z.H., Wang W.N., Fan K.N., Xu W., and Hua Z.Y. Chem. Phys. Lett. 397 (2004) 56
14. Johnson E.R., Wolkow R.A., and DiLabio G.A. Chem. Phys. Lett. 394 (2004) 334
15. Tsuzuki S., Uchimaru T., and Mikami M. J. Phys. Chem. A 110 (2006) 2027
16. Riley K.E., and Merz Jr. K.M. J. Phys. Chem. B 109 (2005) 17752
17. Weber Th., von Bargen A., Riedle E., and Neusser H.J. J. Chem. Phys. 92 (1990) 90
18. Doraiswamy S., and Sharma S.D. J. Mol. Struct. 102 (1983) 81
19. Makarewicz J. J. Chem. Phys. 122 (2005) 114312
20. To be included as supplementary material.
21. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
22. Tarakeshwar P., Kim K.S., Kraka E., and Cremer D. J. Chem. Phys. 115 (2001) 6018
23. J.L. Cacheiro, T.B. Pedersen, B. Fernández, A. Sánchez de Merás, H. Koch, submitted for publication.
24. Dalton - an electronic structure program, release 1.2, 2001, .
25. Koch H., Sánchez de Merás A., and Pedersen T.B. J. Chem. Phys. 118 (2003) 9481
26. Results to be published.