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Volumn 102, Issue 2, 1998, Pages 382-386

Role of the surface site in the kinetics of H atom association with diamond surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATION REACTIONS; ATOMS; CALCULATIONS; HYDROGEN; MOLECULAR DYNAMICS; SURFACES; VARIATIONAL TECHNIQUES;

EID: 0032495440     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9711003     Document Type: Article
Times cited : (1)

References (48)
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    • (1991) Diamond and Diamond-like Films and Coatings , vol.266 , pp. 499-524
    • Frenklach, M.1
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    • Frenklach, M. In Proceedings of 2nd International Symposium on Diamond Materials; Purdes, A. J., Angus, J. C., Davis, R. F., Meyerson, B. M., Spear, K. E., Yoder J., Eds.; The Electrochemical Society: Pennington, NJ, 1991; pp 142-153.
    • (1991) Proceedings of 2nd International Symposium on Diamond Materials , pp. 142-153
    • Frenklach, M.1
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    • Spear, K. E., Dismukes, J. P., Eds.; The Electrochemical Society: Pennington, NJ, Chapter 8
    • Frenklach, M. In Synthetic Diamond: Emerging CVD Science and Technology; Spear, K. E., Dismukes, J. P., Eds.; The Electrochemical Society: Pennington, NJ, 1994; Chapter 8, p 267.
    • (1994) Synthetic Diamond: Emerging CVD Science and Technology , pp. 267
    • Frenklach, M.1
  • 28
    • 33751385761 scopus 로고
    • For H atoms impinging prependicularly and directly onto the C atom radical site, the association probability is sensitive to the lattice vibrational frequencies. See: ref 17 and Accary, C.; Barbarat, P.; Hase, W. L.; Hass, K. C. J. Phys. Chem. 1993, 97, 9934. However, trajectories with this orientation make a negligible contribution to the thermal rate constant.
    • (1993) J. Phys. Chem. , vol.97 , pp. 9934
    • Accary, C.1    Barbarat, P.2    Hase, W.L.3    Hass, K.C.4
  • 32
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    • See note added in proof to ref 22
    • See note added in proof to ref 22.
  • 33
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    • private communication
    • The H + diamond {111} terrace site association rate constant, given in Table 2 of ref 19, does not include the 1/4 spin multiplicity for two doublet radicals colliding on a singlet surface. Raff, L. M., private communication.
    • Raff, L.M.1
  • 34
    • 11644267467 scopus 로고    scopus 로고
    • private communication
    • The H atom association rate constants, given in Table 2 of ref 18, do not include the 1/4 spin multiplicity factor. Raff, L. M., private communication.
    • Raff, L.M.1
  • 39
    • 0001469555 scopus 로고
    • For a reaction like H + diamond {111}, without a saddlepoint, the reaction path following trajectory is initialized with a large distance between reactants with the remaining coordinates optimized. If the initial separation is sufficiently large, the resulting path is independent of the starting separation. See: Hase W. L.; Duchovic, R. J. J. Chem. Phys. 1985, 83, 3448.
    • (1985) J. Chem. Phys. , vol.83 , pp. 3448
    • Hase, W.L.1    Duchovic, R.J.2
  • 41
    • 0346776654 scopus 로고
    • 22 and only anharmonic terms contribute to the free energy for the transitional modes. Thus, the harmonic reaction path Hamiltonian CVTST model is invalid in this region, and an anharmonic CVTST model must be used. See for example: Klippenstein, S. J. J. Phys. Chem. 1994, 98, 11459. Song, K.; Peslherbe, G. H.; Hase, W. L.: Dobbyn, J. J.; Stumpf, M.; Schinke, R. J. Chem. Phys. 1995, 103, 8891.
    • (1994) J. Phys. Chem. , vol.98 , pp. 11459
    • Klippenstein, S.J.1
  • 42
    • 36449000128 scopus 로고
    • 22 and only anharmonic terms contribute to the free energy for the transitional modes. Thus, the harmonic reaction path Hamiltonian CVTST model is invalid in this region, and an anharmonic CVTST model must be used. See for example: Klippenstein, S. J. J. Phys. Chem. 1994, 98, 11459. Song, K.; Peslherbe, G. H.; Hase, W. L.: Dobbyn, J. J.; Stumpf, M.; Schinke, R. J. Chem. Phys. 1995, 103, 8891.
    • (1995) J. Chem. Phys. , vol.103 , pp. 8891
    • Song, K.1    Peslherbe, G.H.2    Hase, W.L.3    Dobbyn, J.J.4    Stumpf, M.5    Schinke, R.6
  • 44
    • 85088082715 scopus 로고    scopus 로고
    • note
    • nonbonded in eq 3.
  • 45
    • 0003141984 scopus 로고
    • Ashfold, M. N. R., Baggott, J. E., Eds.; Royal Society of Chemistry: London
    • Hase W. L.; Wardlaw, D. M. In Bimolecular Collisions; Ashfold, M. N. R., Baggott, J. E., Eds.; Royal Society of Chemistry: London, 1989; p 171.
    • (1989) Bimolecular Collisions , pp. 171
    • Hase, W.L.1    Wardlaw, D.M.2
  • 46
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    • Treating transitional bending modes classically has been shown to be accurate in: Klippenstein S. J.; Marcus, R. A. J. Chem. Phys. 1987, 87, 3410. Hase, W. L.; Mondro, S. L.; Duchovic, R. J.; Hirst, D. M. J. Am. Chem. Soc. 1987, 109, 2916.
    • (1987) J. Chem. Phys. , vol.87 , pp. 3410
    • Klippenstein, S.J.1    Marcus, R.A.2
  • 47
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    • Treating transitional bending modes classically has been shown to be accurate in: Klippenstein S. J.; Marcus, R. A. J. Chem. Phys. 1987, 87, 3410. Hase, W. L.; Mondro, S. L.; Duchovic, R. J.; Hirst, D. M. J. Am. Chem. Soc. 1987, 109, 2916.
    • (1987) J. Am. Chem. Soc. , vol.109 , pp. 2916
    • Hase, W.L.1    Mondro, S.L.2    Duchovic, R.J.3    Hirst, D.M.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.