Comparison of two ways to decompose intermolecular interactions for hydrogen-bonded dimer systems

Journal of Chemical Physics

Volumn 118, Issue 14, 2003, Pages 6157-6166

  Langlet, J ^a   Caillet, J ^b   Berges J ^b   Reinhardt, P ^b  

^a UNIVERSITÉ CÔTE D'AZUR   (France)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DECOMPOSITION; ELECTRONS; GROUND STATE; HYDROGEN BONDS; IONS; MODELS; MOLECULAR DYNAMICS; MOLECULES; PERTURBATION TECHNIQUES; QUANTUM THEORY;

COUPLED CLUSTER THEORY; HARTREE-FOCK INDUCTION; HYDROGEN BONDED DIMER SYSTEMS; INTERMOLECULAR INTERACTIONS; ION MOLECULE INTERACTION; SYMMETRY ADAPTED PERTURBATION THEORY;

DIMERS;

EID: 0038637815     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1558473     Document Type: Article

References (54)

1. P. Claverie, in Intermolecular Interactions: From Diatomic to Biopolymers, edited by B. Pullman (Wiley, New York, 1978), p. 69.
2. For a more complete survey of existing methods, see e.g., A. J. Stone, The Theory of Intermolecular Forces (Oxford University Press, Oxford, 2000).
3. M. Schütz, G. Rauhut, and H. J. Werner, J. Phys. Chem. A 102, 5997 (1998).
4. J. Langlet, J. Bergès, J. Caillet, and J. Kozelka, Theor. Chem. Acc. 104, 247 (2000).
5. R. Moszynski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 100, 1312 (1994).
6. B. Jeziorski and W. Kolos, Int. J. Quantum Chem. 12, 91 (1977).
7. K. Szalewicz and B. Jeziorski, Mol. Phys. 38, 191 (1979).
8. S. Rybak, K. Szalewicz, B. Jeziorski, and M. Jaszunski, J. Chem. Phys. 86, 5652 (1987).
9. P. Jankowski, B. Jeziorski, S. Rybak, and K. Szalewicz, J. Chem. Phys. 92, 7441 (1990).
10. R. Moszynski, S. Rybak, S. M. Cybulski, and G. Chalasinki, Chem. Phys. Lett. 166, 609 (1990).
11. R. Moszynski, B. Jeziorski, A. Ratkiewicz, and S. Rybak, J. Chem. Phys. 99, 8856 (1993).
12. R. Moszynski, S. M. Cybulski, and G. Chalasinki, J. Chem. Phys. 100, 4998 (1994).
13. R. Moszynski, B. Jeziorski, S. Rybak, K. Szalewicz, and H. L. Williams, J. Chem. Phys. 100, 5080 (1994).
14. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
15. O. Hess, M. Caffarel, C. Huizoon, and P. Claverie, J. Chem. Phys. 92, 6049 (1990).
16. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994).
17. S. Rybak, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 95, 6576 (1991).
18. S. F. Boys, Quantum Theory of Atoms, Molecules, and the Solid State, edited by P. O. Löwdin (Academic, New York, 1966), p. 253.
19. P. Pulay, Chem. Phys. Lett. 100, 151 (1983).
20. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
21. J. W. Boughton and P. Pulay, J. Comput. Chem. 14, 736 (1993).
22. E. Kapuy, Z. Csepes, and C. Kosmutza, Int. J. Quantum Chem. 23, 981 (1983).
23. P. Reinhardt and J.-P. Malrieu, J. Chem. Phys. 109, 7632 (1998).
24. W. Förner, Int. J. Quantum Chem. 43, 221 (1992).
25. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996).
26. SAPT96 is an initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies, written by R. Bukowski, P. Jankowski, B. Jeziorski et al., University of Delaware and University of Warsaw, 1996.
27. B. Jeziorski, R. Moszynski, A. Ratkiewicz, S. Rybak, K. Szalewicz, and H. L. Williams, Methods and Techniques in Computational Chemistry: METECC-94, edited by E. Clementi (STEF, Cagliari, 1993), p. 79.
28. Molpro is a package of ab initio programs written by H. J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Bernhardsson et al. (1998).
29. R. Moszynski, P. E. S. Wormer, and A. van der Avoird, Comp. Mol. Spect., edited by P. Jensen and P. R. Bunker (Wiley, Chichester, 2000), p. 70.
30. I. I. Suni, S. Lee, and W. Klemperer, J. Phys. Chem. 95, 2859 (1991).
31. G. Chalasinski, M. M. Szczesniak, and S. Scheiner, J. Chem. Phys. 98, 7020 (1993).
32. G. T. Fraser, K. R. Leopold, and W. Klemperer, J. Chem. Phys. 80, 1423 (1984).
33. G. Chalasinski and M. Gutowski, Chem. Rev. 88, 943 (1988).
34. P. Arrighini, Intermolecular Forces and their Evaluation by Perturbation Theory, Lectures Notes in Chemistry (Springer-Verlag, Berlin, 1981).
35. B. Jeziorski and W. Kolos, Molecular Interactions, edited by H. Ratajczak and W. J. Orville-Thomas (Wiley, New York, 1982), Vol. 3, p. 1.
36. R. Cwiok, B. Jeziorski, W. Kolos, R. Moszynski, and K. Szalewicz, J. Chem. Phys. 97, 7555 (1992).
37. This underestimation is a general experience; to our knowledge a rigorous proof of this has not been published.
38. B. Jeziorski and M. van Hemert, Mol. Phys. 31, 713 (1976).
39. G. Chalasinski, Mol. Phys. 49, 1353 (1983).
40. M. Jeziorska, B. Jeziorski, and J. Cizek, Int. J. Quantum Chem. 32, 149 (1987).
41. M. Gutowski and L. Piela, Mol. Phys. 64, 337 (1988).
42. K. Kitaura and K. Morokuma, J. Chem. Phys. 10, 325 (1976).
43. J. Langlet, S. Creuzet, J. Caillet, F. Colonna, and O. Hess, J. Chim. Phys. Phys.-Chim. Biol. 88, 2387 (1991).
44. J. Langlet, J. Caillet, and M. Caffarel, J. Chem. Phys. 103, 8043 (1995).
45. G. Chalasinki and M. Szczesniak, Mol. Phys. 63, 205 (1988).
46. P. A. Stockman, R. E. Bumgarner, S. Suzuki, and G. A. Blake, J. Chem. Phys. 96, 2496 (1992).
47. Z. Latajka and S. Scheiner, J. Phys. Chem. 94, 217 (1990).
48. J. Sadlej, R. Moszynski, J. Cz. Dobrowolski, and A. P. Mazurek, J. Phys. Chem. A 103, 8528 (1999).
49. M. Meot-Ner and C. V. Speller, J. Phys. Chem. 90, 6616 (1986).
50. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
51. B. Jeziorski, W. A. Schwalm, and K. Szalewicz, J. Chem. Phys. 73, 6215 (1980).
52. "Dalton, an ab initio electronic structure program, Release 1.0 (1997)," written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen et al.
53. C. Voisin, Ph.D. thesis, University of Nancy, France, 1991.
54. F. B. van Duijneveldt, IBM Technical Research Report No. RJ-945 (1971).