Structures and Interaction Energies of Mixed Dimers of NH3, H2O, and HF by Hartree-Fock, Møller-Plesset, and Density-Functional Methodologies

ACS Symposium Series

Volumn 629, Issue , 1996, Pages 131-141

  Sosa, Carlos P ^a   Carpenter, John E ^a   Novoa, Juan J ^b  

^a CRAY INC   (United States)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 1542579101     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: 10.1021/bk-1996-0629.ch009     Document Type: Article

References (61)

1. Slater, J. C. Phys. Rev. 1951, 81, 385.
2. Slater, J. C. The Self-Consistent Field for Molecules and Solids, Quantum Theory of Molecules and Solids, McGraw-Hill: New York, NY, 1974, Vol. 4.
3. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, B136, 864
4. Kohn, W.; Sham, L. J. Phys. Rev. 1965, A140, 1133.
5. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules, Oxford University Press: New York, NY, 1989.
6. Levy, M.; Proc. Natl. Acad. Sci. (USA) 1979, 76, 6062.
7. Jones, R. O.; Gunnarsson, O. Reviews of Modern Physics 1990, 61, 689.
8. Johnson, B. G.; Gill, P. M. W. Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
9. Ziegler, T. Chemical Review 1991, 91, 651.
10. Becke, A. D. J. Chem. Phys 1986, 84, 4524.
11. Becke, A. D. The Challenge of d and f Electrons: Theory and Computation; ACS Symposium Series No 394; ACS: Washington D. C., N.H., 1989.
12. Becke, A. D. J. Chem. Phys. 1988, 88, 2547.
13. Andzelm, J.; Sosa, C.; Eades, R. A. J. Phys. Chem 1993, 97, 4664.
14. Sosa, C.; Andzelm, J.; Lee, C.; Blake, J. F.; Chenard, B. L.; Butler, T. W. Int. J. Quantum Chem. 1994, 49, 511.
15. Sosa, C.; Lee, C. J. Chem. Phys. 1993, 98, 8004.
16. Wimmer, E.; Andzelm, J. J. Chem. Phys. 1992, 96, 1280.
17. Novoa, J. J.; Sosa, C. J. Phys. Chem. 1995, 99, 15837.
18. Carpenter, J. E.; Sosa, C. J. Mol. Structure (THEOCHEM) 1994, 311, 325.
19. Gaussian 92/DFT, Revision G.3, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Joresman, J. B.; Robb, M. A.; Head-Gordaon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc: Pittsburgh PA, 1993 .
20. Johnson, B. G.; Frisch, M. J. Chem. Phys. Lett. 1993, 216, 133.
21. Dirac, P. A. M. Proc. Cambridge Phil. Soc. 1930, 26, 133.
22. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys 1980, 58, 1200.
23. Becke, A. D. Phys. Rev. 1988, A38, 3098.
24. Lee, C; Yang, W.; Parr, R. G. Phys. Rev. 1993, B37, 785.
25. Colle, R.; Salvetti, D. Theor. Chim. Acta 1975, 37, 329.
26. Frisch, M. J.; Frisch, AE.; Foresman, J. B. Gaussian 92/DFT User's Reference Release Notes, Gaussian, Inc: Pittsburgh PA, 1993.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 1372; 1993, 98, 5648.
28. Becke, A. D. J. Chem. Phys. 1993, 98, 1372; 1993, 98, 5648.
29. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
30. Hariharan, P. C.; Pople, J. A. Mol. Phys. 1974, 27, 209.
31. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294.
32. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 2257.
33. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, NY, 1986.
34. Buckingham, A. D.; Fowler, P. W.; Hutson, J. M., Chem. Rev. 1988, 88, 963 and references therein.
35. Hobza, P.; Zahradnik, R. Intermolecular Complexes; Elsevier: Amsterdam, The Netherlands, 1988.
36. Chalasinski, G.; Gutowski, M. Chem. Rev. 1988, 88, 943.
37. Liu, B; McLean, A. D. J. Chem. Phys. 1989, 91, 2348 and references therein.
38. Scheiner, S. Reviews in Computational Chemistrsy; VCH: New York, NY, 1991, Vol. 2 pp. 165.
39. Sagarik, K. D.; Ahlrichs, R.; Brode, S. Mol. Phys. 1986, 57, 1247.
40. Hassett, D. M..; Marsden, C. J.; Smith, B. J. Chem. Phys. Lett. 1991, 183, 449.
41. Latajka, Z.; Scheiner, S. J. Chem. Phys. 1986, 84, 341.
42. Nelson, D. D., Jr.; Fraser, G. T.; Klemperer, W. J. Chem. Phys. 1985, 83, 6201.
43. Nelson, D. D., Jr.; Klemperer, W.; Fraser, G. T.; Lovas, F. J.; Suenram, D. J. Chem. Phys. 1987, 87, 6364.
44. Tao, F-. M.; Klemperer, W. J. Chem. Phys. 1993, 99, 5976.
45. Olfhof, E. H. T., Van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1994, 101, 8430.
46. Muguet, F. F.; Robinson, G. W. J. Chem. Phys. 1995, 102, 3648.
47. Muguet, F. F.; Robinson, G. W.; Basses-Muguet, M. P. J. Chem. Phys. 1995, 102, 3655.
48. Frisch, M. J.; Del Bene, J. E.; Binkley, J. S.; Schaefer III, H. F. J. Chem. Phys. 1986, 84, 2279.
49. Herbine, P.; Dyke, T. R. J. Chem. Phys. 1985, 83, 3768.
50. Dill, J. D.; Allen, L. C.; Tropp, W. C.; Pople, J. A. J. Am. Chem. Soc. 1975, 97, 7220.
51. Kollman, P. A.; Allen, L. C. J. Am. Chem. Soc. 1971, 93, 4991.
52. Lathan, W. A.; Curtiss, L. A.; Hehre, W. J.; Lisle, J. B.; Pople, J. A. Prog. Phys. Org. Chem. 1974, 11, 175.
53. Bevan, J. W.; Kisiel, Z.; Legon, A. C.; Miller, D. J.; Rogers, S. C. Proc. R. Soc. London Ser. 1980, A372, 441.
54. Feller, D. J. Chem. Phys. 1992, 96, 6104.
55. Kim, K.; Jordan, K. D. J. Phys. Chem. 1994, 98, 10089.
56. Curtis, L. A.; Frurip, D. J.; Blander, M J. Chem. Phys. 1979, 71, 2703.
57. Raimers, J.; Watts, R.; Kein, M. Chem. Phys. 1982, 64, 92.
58. Xantheas, S. S. J. Chem. Phys. 1995, 102, 4505.
59. Thomas, R. K. Proc. R. Soc. London Ser. 1975, A344, 579.
60. Pine, A. S.; Howard, B. J. J. Chem. Phys. 1986, 84, 590.
61. Michael, D. W.; Dykstra, C. E.; Lisy, J. M. J. Chem. Phys. 1984, 81, 5998.