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Structure and Dynamics of Weakly Bound Molecular Complexes pp 181–190Cite as

AB Initio Calculations of Vibrational Frequencies and Infrared Intensities for the Hydrogen-Bonded Complex HCN---HF

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Part of the book series: NATO ASI Series ((ASIC,volume 212))

Abstract

Potential and dipole moment surfaces for the stretching motions of the hydrogen bonded complex HCN HF were computed by SCF and CEPA (Coupled Electron Pair Approximation). The calculated anharmonic stretching vibrational frequencies and the intramolecular frequency shifts are in good agreement with recent experimental results of Bevan and coworkers. Vibrational anharmonicity is shown to be of great importance for the HF stretching vibration. The intensity of this vibration is enhanced by a factor of 13 with respect to free HF. The theoretical equilibrium dissociation energy is in close agreement with the experimental value of Legon and Millen.

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References

  1. C. Sandorfy, in “Hydrogen Bonds”, Topics in Current Chemistry, Vol. 120 ( Springer, Berlin, 1984 ).

    Google Scholar 

  2. T. R. Dyke, in “Hydrogen Bonds”, Topics in Current Chemistry, Vol. 120 ( Springer, Berlin, 1984 ).

    Google Scholar 

  3. A. C. Legon and D. J. Millen, Chem. Rev. 635(1986) and references therein.

    Google Scholar 

  4. E. Kyrö, R. Warren, K. McMillan, M. Eliades, D. Danzeiser, P. Shoja-Chaghervand, S. G. Lieb, and J. W. Bevan, J. Chem. Phys. 78, 5881 (1983).

    Article  Google Scholar 

  5. B. A. Wofford, J. W. Bevan, W. B. Olson, and W. J. Lafferty, J. Chem. Phys. 83, 6188 (1985).

    Google Scholar 

  6. B. A. Wofford, J. W. Bevan, W. B. Olson, and W. J. Lafferty, Chem. Phys. Letters 579(1986).

    Google Scholar 

  7. B. A. Wofford, M. W. Jackson, J. W. Bevan, W. B. Olson, and W. J. Lafferty, J. Chem. Phys. 6115(1986).

    Google Scholar 

  8. E. K. Kyrö, M. Eliades, A. M. Gallegos, P. Shoja-Chaghervand, and J. W. Bevan, J. Chem. Phys. 1283(1986).

    Google Scholar 

  9. M. W. Jackson, B. A. Wofford, J. W. Bevan, W. B. Olson, and W. F. Lafferty, J. Chem. Phys. (in press),

    Google Scholar 

  10. A. Johannson, P. Kollman, and S. Rothenberg, Chem. Phys. Letters 16, 123 (1972).

    Google Scholar 

  11. J. E. Del Bene and F. T. Márchese, J. Chem. Phys. 926(1973).

    Google Scholar 

  12. L. A. Curtiss and J. A. Pople, J. Mol. Spectrosc. 413(1973).

    Google Scholar 

  13. J. E. Del Bene, Chem. Phys. Letters 24, 203 (1974).

    Google Scholar 

  14. P. Kollman, J. McKelvey, A. Johansson, and S. Rothenberg, J. Am. Chem. Soc. 97, 955 (1975).

    Google Scholar 

  15. P. Kollman, J. Am. Chem. Soc. 99, 4875 (1977).

    Google Scholar 

  16. S. Vishveshwara, Chem. Phys. Letters, 26(1978).

    Google Scholar 

  17. A. Hinchliffe, Advan. Mol. Relax.Int. Processes 19, 227 (1981).

    Google Scholar 

  18. E. L. Mehler, J. Chem. Phys. 74, 6298 (1981).

    Google Scholar 

  19. P. Hobza and R. Zahradnlk, Chem. Phys. Letters 473(1981).

    Google Scholar 

  20. Y. Bouteiller, M: Allavena, and J. M. Leclercq, Chem. Phys. Letters

    Google Scholar 

  21. B. A. Pettit, R. J. Boyd, and K. E. Edgecombe, Chem. Phys. Letters 89, 478 (1982).

    Google Scholar 

  22. M. A. Benzel and C. E. Dykstra, J. Chem. Phys. 78, 4052 (1983).

    Google Scholar 

  23. J. M. Leclercq, M. Allavena, and J. Bouteiller, J. Chem. Phys. 78, 4606 (1983).

    Google Scholar 

  24. H. Huber, P. Hobza, and R. Zahradnlk, J. Mol. Struct. 103, 245 (1983).

    Google Scholar 

  25. P. Hobza and J. Sauer, Theoret. Chim. Acta 279(1984).

    Google Scholar 

  26. S.-Y. Liu and C. E. Dykstra, J. Phys. Chem. 90, 3097 (1986).

    Google Scholar 

  27. R. A. Chiles and C. E. Dykstra, Chem. Phys. Letters 80, 69 (1981).

    Google Scholar 

  28. W. Meyer, J. Chem. Phys. 1017(1973).

    Google Scholar 

  29. P. Botschwina, Chem. Phys. Letters 124, 382 (1986).

    Google Scholar 

  30. G. Winnewisser, A. G. Maki, and D. R. Johnson, J. Mol. Spectrosc. 149(1971).

    Google Scholar 

  31. G. Strey and I. M. Mills, Mol. Phys. 129(1973).

    Google Scholar 

  32. P. Botschwina, Chem. Phys. 68, 41 (1982).

    Google Scholar 

  33. P. Botschwina, Chern. Phys. Letters 107, 535 (1984).

    Google Scholar 

  34. P. Botschwina, Habilitationsschrift (Kaiserslautern, 1984 ).

    Google Scholar 

  35. R. L. DeLeon and J. S. Muenter, J. Chem. Phys. 80, 3892 (1984).

    Google Scholar 

  36. P. Botschwina, Chem. Phys. SI, 73(1983).

    Google Scholar 

  37. A. M. Smith, K. K. Lehmann, and W. Klemperer, to be published.

    Google Scholar 

  38. R. N. Sileo and T. A. Cool, J. Chem. Phys. 117(1976).

    Google Scholar 

  39. K. P. Huber and G. Herzberg, “Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules” ( Van Nostrand, New York, 1979 ).

    Google Scholar 

  40. G. Di Lonardo and A. E. Douglas, Can. J. Phys. 434(1973).

    Google Scholar 

  41. W. Meyer, J. Chem. Phys. 2901(1976).

    Google Scholar 

  42. W. Meyer, R. Ahlrichs, and C. E. Dykstra, in “Advanced theories and computational approaches to the electronic structure of molecules”, ed. C. E. Dykstra ( Reidel, Dordrecht, 1984 ).

    Google Scholar 

  43. A. C. Legon, D. J. Millen, and S. C. Rogers, J. Mol. Spectrosc. 70, 209(1978). ~

    Google Scholar 

  44. S. G. Lieb and J. W. Bevan, Chem. Phys. Letters 122, 284 (1985).

    Google Scholar 

  45. P. Botschwina, unpublished result.

    Google Scholar 

  46. G. A. Blake, P. Helminger, E. Herbst, and F. C.DeLucia, Astrophys. J. 264, L69 (1983).

    Google Scholar 

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Authors and Affiliations

  1. FB Chemie der Universität Kaiserslautern, D-6750, Kaiserslautern, West Germany

    P. Botschwina

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  1. P. Botschwina
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Editors and Affiliations

  1. Molecular Spectroscopy Division, National Bureau of Standards, Gaithersburg, Maryland, USA

    Alfons Weber

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© 1987 D. Reidel Publishing Company

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Botschwina, P. (1987). AB Initio Calculations of Vibrational Frequencies and Infrared Intensities for the Hydrogen-Bonded Complex HCN---HF. In: Weber, A. (eds) Structure and Dynamics of Weakly Bound Molecular Complexes. NATO ASI Series, vol 212. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3969-1_13

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  • DOI: https://doi.org/10.1007/978-94-009-3969-1_13

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8261-7

  • Online ISBN: 978-94-009-3969-1

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