Computational determination of equilibrium geometry and dissociation energy of the water dimer

Physical Chemistry Chemical Physics

Volumn 2, Issue 10, 2000, Pages 2227-2234

  Klopper, W ^a   Van Duijneveldt van De Rijdt, J G C M ^a   Van Duijneveldt, F B ^a  

^a UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; DISSOCIATION CONSTANT; EQUILIBRIUM CONSTANT; WATER STRUCTURE;

EID: 0034657974     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a910312k     Document Type: Article

References (62)

1. 1 M. J. Frisch, J. E. Del Bene, J. S. Binkley and H. F. Schaefer III, J. Chem. Phys., 1986, 84, 2279.
2. 2 B. J. Smith, D. J. Swanton, J. A. Pople, H. F. Schaefer III and L. Radom, J. Chem. Phys., 1990, 92, 1240.
3. 3 J. E. Del Bene, Int. J. Quantum Chem. Symp., 1992, 26, 527.
4. 4 M. M. Szszȩśniak and S. Scheiner, J. Chem. Phys., 1986, 84, 6328.
5. 5 H. Popkie, H. Kistenmacher and E. Clementi, J. Chem. Phys., 1973, 59, 1325.
6. 6 K. Szalewicz, S. J. Cole, W. Kołos and R. J. Bartlett, J. Chem. Phys., 1988, 89, 3662.
7. 7 R. J. Vos, R. Hendriks and F. B. van Duijneveldt, J. Comput. Chem., 1990, 11, 1.
8. 8 S. Rybak, B. Jeziorski and K. Szalewicz, J. Chem. Phys., 1991, 95, 6576.
9. 9 K. S. Kim, J. M. Mhin, U.-S. Choi and K. Lee, J. Chem. Phys., 1992, 97, 6649.
10. 10 D. Feller, J. Chem. Phys., 1992, 96, 6104.
11. 11 M. W. Feyereisen, D. Feller and D. A. Dixon, J. Phys. Chem., 1996, 100, 2993.
12. 12 W. Klopper, M. Schütz, H. P. Lüthi and S. Leutwyler, J. Chem. Phys., 1995, 103, 1085.
13. 13 J. G. C. M. van Duijneveldt-van de Rijdt and F. B. van Duijneveldt, J. Chem. Phys., 1992, 97, 5019.
14. 14 J. G. C. M. van Duijneveldt-van de Rijdt and F. B. van Duijneveldt, J. Comput. Chem., 1992, 13, 399.
15. 15 S. J. Chakravorty and E. R. Davidson, J. Phys. Chem., 1993, 97, 6373.
16. 16 T. R. Dyke, K. M. Mack and J. S. Muenter, J. Chem. Phys., 1977, 66, 498.
17. 17 S. Sæbø, W. Tong and P. Pulay, J. Chem. Phys., 1993, 98, 2170.
18. 18 S. S. Xantheas and T. H. Dunning, Jr, J. Chem. Phys., 1993, 99, 8774.
19. 19 Y.-B. Wang, F.-M. Tao and Y.-K. Pan, THEOCHEM, 1994, 309, 235.
20. 20 A. Bleiber and J. Sauer, Chem. Phys. Lett., 1995, 238, 243.
21. 21 S. S. Xantheas, J. Chem. Phys., 1996, 104, 8821.
22. 22 J. J. Novoa, M. Planas and M. C. Rovira, Chem. Phys. Lett., 1996, 251, 33.
23. 23 E. M. Mas and K. Szalewicz, J. Chem. Phys., 1996, 104, 7606.
24. 24 M. Schütz, S. Brdarski, P.-O. Widmark, R. Lindh and G. Karlström, J. Chem. Phys., 1997, 107, 4597.
25. 25 A. Halkier, H. Koch, P. Jørgensen, O. Christiansen, I. M. B. Nielsen and T. Helgaker, Theor. Chem. Acc., 1997, 97, 150.
26. 26 M. Schütz, G. Rauhut and H.-J. Werner, J. Phys. Chem. A, 1998, 102, 5997.
27. 27 P. Hobza, O. Bludský and S. Suhai, Phys. Chem. Chem. Phys., 1999, 1, 3073.
28. 28 R. Specchio, A. Famulari, M. Sironi and M. Raimondi, J. Chem. Phys., 1999, 111, 6204.
29. 29 C. Tuma, A. D. Boese and N. C. Handy, Phys. Chem. Chem. Phys., 1999, 1, 3939.
30. 30 G. S. Tschumper, M. L. Leininger, B. C. Hoffman and H. F. Schaefer III (unpublished); G. S. Tschumper, PhD thesis, University of Georgia, Athens, 1999.
31. 31 W. Klopper and H. P. Lüthi, Mol. Phys., 1999, 96, 559.
32. 32 J. G. C. M. van Duijneveldt-van de Rijdt and F. B. van Duijneveldt, J. Chem. Phys., 1999, 111, 3812.
33. 33 A. Halkier, W. Klopper, T. Helgaker, P. Jørgensen and P. R. Taylor, J. Chem. Phys., 1999, 111, 9157.
34. 34 O. L. Polyansky, P. Jensen and J. Tennyson, J. Chem. Phys., 1994, 101, 7651.
35. 35 R. J. Bartlett, in Modern Electronic Structure Theory, ed. D. R. Yarkony, World Scientific, Singapore, 1995, Part II, p. 1047-1131.
36. 36 J. Noga, W. Klopper and W. Kutzelnigg, in Recent Advances in Coupled-Cluster Methods, ed. R. J. Bartlett, World Scientific, Singapore, 1997, p. 1-48.
37. 37 D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys., 1995, 103, 4572.
38. 38 The aug-cc-pVXZ (X = T,Q) and VTZ basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.
39. 39 A. Schäfer, H. Horn and R. Ahlrichs, J. Chem. Phys., 1992, 97, 2571.
40. 40 T. H. Dunning, Jr, J. Chem. Phys., 1989, 90, 1007.
41. 41 R. A. Kendall, T. H. Dunning, Jr. and R. J. Harrison, J. Chem. Phys., 1992, 96, 6796.
42. 42 GAUSSIAN 94, Revision E.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
43. 43 MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, T. Leininger, R. Lindh, A. W. Lloyd, W. Meyer, M. E. Mura, A. Nicklaß, P. Palmieri, K. Peterson, R. Pitzer, P. Pulay, G. Rauhut, M. Schütz, H. Stoll, A. J. Stone and T. Thorsteinsson.
44. 44 DALTON, release 1.0 (1997), an ab initio electronic structure program, written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud and H. Ågren, with contributions from T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, K. Ruud, T. Saue, P. R. Taylor and O. Vahtras.
45. 12-Dependent Wavefunctions, in Encyclopedia of Computational Chemistry, ed. P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III and P. R. Schreiner, Wiley, Chichester, 1998, vol. 4, p. 2351-2375.
46. 12 energy, written by W. Klopper.
47. 47 J. van de Bovenkamp and F. B. van Duijneveldt, J. Chem. Phys., 1999, 110, 11141.
48. 48 J. V. Burda, R. Zahradník, P. Hobza and M. Urban, Mol. Phys., 1996, 89, 425.
49. 49 J. van de Bovenkamp and F. B. van Duijneveldt, Chem. Phys. Lett., 1999, 309, 287.
50. 50 L. A. Curtiss, D. J. Frurip and M. Blander, J. Chem. Phys., 1979, 71, 2703.
51. 51 O. Matsuoka, E. Clementi and M. Yoshimine, J. Chem. Phys., 1976, 64, 1351.
52. 52 S. Kuwajima and A. Warshel, J. Phys. Chem., 1990, 94, 460.
53. 53 C. Millot and A. J. Stone, Mol. Phys., 1992, 77, 439.
54. 54 P.-O. Åstrand, P. Linse and G. Karlström, Chem. Phys., 1995, 191, 195.
55. 55 R. J. Wheatley, Mol. Phys., 1996, 87, 1083.
56. 56 E. M. Mas, K. Szalewicz, R. Bukowski and B. Jeziorski, J. Chem. Phys., 1997, 107, 4207.
57. 57 R. S. Fellers, L. B. Braly, R. J. Saykally and C. Leforestier, J. Chem. Phys., 1999, 110, 6306.
58. 58 G. C. Groenenboom, personal communication, 1998.
59. 59 J. E. Del Bene, H. D. Mettee, M. J. Frisch, B. T. Luke and J. A. Pople, J. Phys. Chem., 1983, 87, 3279.
60. 60 P.-O. Åstrand, G. Karlström, A. Engdahl and B. Nelander, J. Chem. Phys., 1995, 102, 3534.
61. 61 K. A. Franken and C. E. Dykstra, J. Chem. Phys., 1994, 100, 2865.
62. 62 J. K. Gregory and D. C. Clary, Chem. Phys. Lett., 1994, 228, 547.