C-H⋯O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?

Journal of Chemical Physics

Volumn 113, Issue 14, 2000, Pages 5666-5674

  Salvador, P ^a   Simon, S ^a   Duran, M ^a   Dannenberg, J J ^b  

^a UNIVERSITY OF GIRONA   (Spain)

^b CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CARBON; CRYSTAL STRUCTURE; ENTHALPY; HYDROGEN; OXYGEN;

POTENTIAL-ENERGY SURFACES (PES); SUPERPOSITION ERRORS;

CHEMICAL BONDS;

EID: 0034301877     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (23)

1. J. Van de Bovenkamp, J. M. Matxain, F. B. van Duijneveldt, and T. Steiner, J. Phys. Chem. 103, 2784 (1999);
2. I. I. Chuev, E. G. Atovmyan, and S. M. Aldoshin, J. Mol. Struct. 474, 177 (1999).
3. Y. Gu, T. Kar, and S. Scheiner, J. Am. Chem. Soc. 121, 9411 (1999).
4. L. Turi and J. J. Dannenberg, J. Phys. Chem. 97, 7899 (1993).
5. H. B. Jansen and P. Ros, Chem. Phys. Lett. 3, 140 (1969).
6. S. Simon, M. Duran, and J. J. Dannenberg, J. Chem. Phys. 105, 11024 (1996).
7. S. Simon, M. Duran, and J. J. Dannenberg, J. Phys. Chem. A 103, 1640 (1999).
8. S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996).
9. J. Sadlej and P. Mazurek, J. Mol. Struct. 337, 129 (1995).
10. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
11. P. Salvador, B. Paizs, M. Duran, and S. Suhai, J. Comp. Chem. (to be published).
12. I. Mayer and P. Valiron, J. Chem. Phys. 109, 3360 (1998).
13. A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, J. Chem. Phys. 108, 5185 (1998).
14. M. Schütz, G. Rauhut, and H.-J. Werner, J. Phys. Chem. A 102, 5997 (1998).
15. S. S. Xanteas, J. Chem. Phys. 104, 8821 (1996).
16. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
17. C. Miller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
18. GAUSSIAN 94, M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. (Gaussian, Inc., Pittsburgh PA, 1995).
19. P. Csázár and P. Pulay, J. Mol. Struct. 114, 31 (1984).
20. R. Fletcher, Practical Methods of Optimization, Vol. 1 (Wiley, New York, 1980).
21. Z. Mielke and A. Andrews, J. Phys. Chem. 94, 3519 (1990).
22. Each vibrational mode contributes with 0.6 kcal/mol (kT) to the thermal correction to the enthalpy.
23. The use of the 6-31G(d) basis would probably decrease the BSSE extent for this system. However, the lack of p orbitals on the hydrogen would also rebound on the correct description of the whole complex.