Counterpoise-corrected potential energy surfaces of simple hydrogen-bonded systems

Collection of Czechoslovak Chemical Communications

Volumn 63, Issue 9, 1998, Pages 1343-1354

  Hobza, Pavel ^a   Havlas, Zdeněk ^b  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

Ab initio calculations; Counterpoise correction; Hydrogen bonds; Potential energy surfaces; Quantum chemistry

Indexed keywords

EID: 0032394732     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc19981343     Document Type: Article

References (21)

1. Boys S. F., Bernardi F.: Mol. Phys. 1970, 19, 553.
2. Hobza P., Čársky P., Zahradník R.: Collect. Czech. Chem. Commun. 1979, 44, 3458.
3. Hobza P., Zahradník R.: Chem. Rev. 1988, 88, 871.
4. Chalasinski G., Szczesniak M. M.: Chem. Rev. 1994, 94, 1873.
5. van Duijneveldt F. B., van Duijneveldt-van de Rijdt J. G. C. M., van Lenthe J. H.: Chem. Rev. 1994, 94, 1873.
6. Bouteiller Y., Behrouz H.: J. Phys. Chem. 1992, 96, 6033.
7. Leclercq J. M., Allavena M., Bouteiller Y.: J. Chem. Phys. 1983, 78, 4606.
8. Scheiner S.: Hydrogen Bonding. A Theoretical Perspective. Oxford University Press, New York 1997.
9. Halasz G., Vibok A., Valiron P., Mayer I.: J. Phys. Chem. 1996, 100, 6332.
10. Simon S., Duran M., Dannenberg J. J.: J. Chem. Phys. 1996, 105, 11024.
11. Hobza P., Paizs B., Bludský O., Duran M., Suhai S.: Unpublished results.
12. Hobza P., Havlas Z.: Theor. Chem. Acc., in press.
13. Frish M. J., Trucks G. W., Schkegek H. B., Gill P. M. W., Johnson B. G., Robb M. A., Cheeseman J. R., Keith T., Petersson G. A., Montgomery J. A., Raghavachari K., Al-Laham M. A., Zakrzewski V. G., Ortiz J. V., Foresman J. B., Peng C. Y., Ayala P. Y., Chen W., Wong M. W., Andres J. L., Replogle E. S., Gomperts R., Martin R. L., Fox D. J., Binkley J. S., DeFrees D. J., Baker J., Stewart J. P., Head-Gordon M., Gonzales C., Pople J. A.: GAUSSIAN94. Gaussian, Pittsburgh, PA 1995.
14. Pulay P.: J. Comput. Chem. 1982, 3, 556.
15. Odutola J. A., Dyke T. R.: J. Chem. Phys. 1980, 72, 5062.
16. Feyereisen M. W., Feller D., Dixon D. A.: J. Phys. Chem. 1996, 100, 2993.
17. Halkier A., Koch H., Jørgensen P., Christiansen O., Nielsen I. M. B., Helgaker T.: Theor. Chem. Acc. 1997, 97, 150.
18. Howard B. J., Dyke T. R., Klemperer W.: J. Chem. Phys. 1984, 81, 5417.
19. Peterson K. A., Dunning T. H., Jr.: J. Chem. Phys. 1965, 102, 2032.
20. Neuheuser T., Hess B. A., Reutel C., Weber E.: J. Phys. Chem. 1994, 98, 6459.
21. Šponer J., Leszczynski J., Hobza P.: J. Biomol. Struct. Dyn. 1996, 14, 117.