Predicting the binding energies of H-bonded complexes: A comparative DFT study

Abstract

Comparisons with the results of coupled cluster calculations were made to assess the quality of density functionals in predicting the electronic binding energies of H-bonded complexes. A variety of different density functionals, namely B3LYP, B97-1, PBE0, HCTH, BLYP, PBE, LDA and a recently derived improvement of the HCTH functional (HCTH38), as well as the standard abinitio Hartree–Fock and second-order Møller–Plesset perturbation theory methods were applied using a triple-ζ plus double polarisation basis set. Equilibrium structures, counterpoise corrected binding energies and harmonic frequencies were calculated for the (HF)₂, (HCl)₂, (H₂O)₂, (CO)(HF), (OC)(HF), (FH)(NH₃), (ClH)(NH₃), (H₂O)(NH₃) and (H₃O⁺)(H₂O) complexes. Although the hybrid methods performed well in general, the new HCTH38 functional as a pure GGA predicted binding energies of better quality than the B3LYP functional. Bond length changes and frequency shifts were compared to MP2 results.

References

1. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Macmillan, New York, 1982.
2. C. Møller and M. S. Plesset, Phys. Rev., 1934, 46, 618.
3. W. Kohn, A. D. Becke and R. G. Parr, J. Phys. Chem., 1996, 100, 12974; P. M. W. Gill, in Encyclopedia of Computational Chemistry, ed. P. von Ragué Schleyer, N. L. Allinger, T. Clark, P. A. Kollman, H. F. Schaefer III, J. Gasteiger and P. R. Schreiner, John Wiley & Sons, Chichester, 1998, p. 678.
4. B. Civalleri, E. Garrone and P. Ugliengo, J. Mol. Struct. (THEOCHEM), 1997, 419, 227.
5. C. Maerker, P. von Ragué Schleyer, K. R. Liedl, T.-K. Ha, M. Quack and M. A. Suhm, J. Comput. Chem., 1997, 18, 1695.
6. R. Windiks, Diplomarbeit, 1995.
7. G. Corongiu, D. Estrin, G. Murgia, L. Paglieri, L. Pisani, G. Suzzi Valli, J. D. Watts and E. Clementi, Int. J. Quantum Chem., 1996, 59, 119.
8. V. Termath and J. Sauer, Mol. Phys., 1997, 91, 963.
9. F. C. Hagemeister, C. J. Gruenloh and T. S. Zwier, J. Phys. Chem. A, 1998, 102, 82.
10. J. Lundell and Z. Latajka, J. Phys. Chem. A, 1997, 101, 5004.
11. K. R. Liedl, S. Sekušak and E. Mayer, J. Am. Chem. Soc., 1997, 119, 3782.
12. A. K. Chandra and M. T. Nguyen, Chem. Phys., 1998, 232, 299.
13. B. Paizs and S. Suhai, J. Comput. Chem., 1998, 19, 575.
14. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
15. F. A. Hamprecht, A. J. Cohen, D. J. Tozer and N. C. Handy, J. Chem. Phys., 1998, 109, 6264.
16. C. Adamo and V. Barone, Chem. Phys. Lett., 1998, 298, 113.
17. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
18. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865.
19. S. J. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1980, 58, 1200.
20. A. D. Boese and N. C. Handy, J. Chem. Phys., submitted.
21. L. A. Curtiss, K. Raghavachari, G. W. Trucks and J. A. Pople, J. Chem. Phys., 1991, 94, 7221.
22. T. H. Dunning, J. Chem. Phys., 1971, 55, 716.
23. T. H. Dunning, J. Chem. Phys., 1989, 90, 1007.
24. R. A. Kendall, T. H. Dunning and R. J. Harrison, J. Chem. Phys., 1992, 96, 6796.
25. S. F. Boys and F. Bernardi, Mol. Phys., 1970, 19, 553.
26. CADPAC: The Cambridge Analytic Derivatives Package Issue 6.5, Cambridge, 1998. A suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, P. Palmieri, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su and D. J. Tozer.
27. MOLPRO96 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. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll and T. Thorsteinsson.
28. W. Klopper and H. P. Lüthi, Mol. Phys., 1999, 96, 559.
29. G. S. Tschumper, M. D. Kelty and H. F. Schaefer III, Mol. Phys., 1999, 96, 493.
30. K. A. Peterson and T. H. Dunning, J. Phys. Chem., 1995, 102, 2032.
31. M. J. Elrod and R. J. Saykally, J. Chem. Phys., 1995, 103, 933.
32. A. Bleiber and J. Sauer, Chem. Phys. Lett., 1995, 238, 243.
33. M. Schütz, S. Brdarski, P.-O. Widmark, R. Lindh and G. Karlström, J. Chem. Phys., 1997, 107, 4597.
34. D. Heidrich, N. J. R. van Eikema Hommes and P. von Ragué Schleyer, J. Comput. Chem., 1993, 14, 1149.
35. D. J. Donaldson, J. Phys. Chem. A, 1999, 103, 62.
36. A. Berning and J. Sauer, 1997, unpublished results.
37. D. E. Woon, K. A. Peterson and T. H. Dunning, J. Chem. Phys., 1998, 109, 2233.
38. K. Hermansson and M. Probst, Int. J. Quantum Chem., 1997, 63, 537.
39. A. Halkier, P. Jørgensen, J. Gauss and T. Helgaker, Chem. Phys. Lett., 1997, 274, 235.
40. K. A. Peterson, S. S. Xantheas, D. A. Dixon and T. H. Dunning, J. Phys. Chem. A, 1998, 102, 2449.
41. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules, Van Nostrand Reinhold, New York, 1979.
42. W. S. Benedict, N. Gailar and E. K. Plyler, J. Chem. Phys., 1956, 24, 1139.
43. D.-J. Liu, T. Oka and T. J. Sears, J. Chem. Phys., 1986, 84, 1312.
44. C. L. Collins, K. Morihashi, Y. Yamaguchi and H. F. Schaefer III, J. Chem. Phys., 1995, 103, 6051.
45. W. Klopper, M. Quack and M. A. Suhm, J. Chem. Phys., 1998, 108, 10096.
46. G. S. Tschumper, Y. Yamaguchi and H. F. Schaefer III, J. Chem. Phys., 1997, 106, 9627.
47. Z. Latajka and S. Scheiner, Chem. Phys., 1997, 216, 37.
48. F.-M. Tao and W. Klemperer, J. Chem. Phys., 1995, 103, 950.
49. J. M. Hermida-Ramón, O. Engkvist and G. Karlström, J. Comput. Chem., 1998, 19, 1816.
50. S. S. Xantheas, J. Chem. Phys., 1996, 104, 8821.
51. M. W. Feyereisen, D. Feller and D. A. Dixon, J. Phys. Chem., 1996, 100, 2993.
52. A. Halkier, H. Koch, P. Jørgensen, O. Christiansen, I. M. Beck Nielsen and T. Helgaker, Theor. Chem. Acc., 1997, 97, 150.
53. I. L. Alberts, N. C. Handy and E. D. Simandiras, Theor. Chim. Acta, 1988, 74, 415.
54. J. E. Del Bene and M. J. Frisch, Int. J. Quantum Chem., 1989, S23, 371.
55. J. E. Del Bene and M. J. T. Jordan, J. Chem. Phys., 1998, 108, 3205.
56. R. A. Cazar, A. J. Jamka and F.-M. Tao, J. Phys. Chem. A, 1998, 102, 5117.
57. P. Skurski and M. Gutowski, J. Chem. Phys., 1998, 108, 6303.
58. G. A. Yeo and T. A. Ford, Can. J. Chem., 1991, 69, 632.
59. E. F. Valeev and H. F. Schaefer III, J. Chem. Phys., 1998, 108, 7197.
60. L. Ojamäe, I. Shavitt and S. J. Singer, Int. J. Quantum Chem., 1995, S29, 657.
61. Y. Xie, R. B. Remington and H. F. Schaefer III, J. Chem. Phys., 1994, 101, 4878.
62. K. R. Liedl, J. Chem. Phys., 1998, 108, 3199.
63. K. R. Liedl and R. T. Kroemer, J. Phys. Chem. A, 1998, 102, 1832.
64. J. J. Novoa and C. Sosa, J. Phys. Chem., 1995, 99, 15387.
65. J. J. Novoa, M. Planar and M. C. Rovira, Chem. Phys. Lett., 1996, 251, 33.