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Volumn 100, Issue 5, 1996, Pages 1761-1766

Comparison of ab initio and empirical potentials for H-atom association with diamond surfaces

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EID: 0343602102     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp951693m     Document Type: Article
Times cited : (30)

References (63)
  • 9
    • 0003141984 scopus 로고
    • Ashfold, M. N. R., Bagott, J. E., Eds.; Royal Society of Chemistry: London
    • Hase, W. L.; Wardlaw, D. M. In Bimolecular Collisions; Ashfold, M. N. R., Bagott, J. E., Eds.; Royal Society of Chemistry: London, 1989; p 171.
    • (1989) Bimolecular Collisions , pp. 171
    • Hase, W.L.1    Wardlaw, D.M.2
  • 11
    • 33748603404 scopus 로고
    • Dynamics of Molecular Collisions
    • Miller, W. H., Ed.; Plenum Press: New York
    • Porter, R. N.; Raff, L. M. In Modern Theoretical Chemistry, Miller, W. H., Ed.; Plenum Press: New York, 1976; Vol. 2, Dynamics of Molecular Collisions, Part B, p 1.
    • (1976) Modern Theoretical Chemistry , vol.2 , Issue.PART B , pp. 1
    • Porter, R.N.1    Raff, L.M.2
  • 29
    • 36449003650 scopus 로고
    • J. Chem. Phys. 1994, 100, 1765.
    • (1994) J. Chem. Phys. , vol.100 , pp. 1765
  • 36
    • 0001656246 scopus 로고
    • The acronym MAPS denotes a "molecular enharmonic potential written with switching functions"; see: Hase, W. L.; Buckowski, D. G.; Swamy, K. N. J. Phys. Chem. 1983, 87, 2754.
    • (1983) J. Phys. Chem. , vol.87 , pp. 2754
    • Hase, W.L.1    Buckowski, D.G.2    Swamy, K.N.3
  • 48
    • 85033045664 scopus 로고    scopus 로고
    • CH = 1.92 it is 92.7 kcal/mol
    • CH = 1.92 it is 92.7 kcal/mol.
  • 57
    • 85033051860 scopus 로고    scopus 로고
    • private communication
    • Drabold, D. A., private communication.
    • Drabold, D.A.1
  • 58
    • 85033059508 scopus 로고    scopus 로고
    • e is 92.7, 104.9, and 109.5 kcal/ mol for the Brenner, MAPS/HDIAM, and MAPS/CH4 potentials, respectively
    • e is 92.7, 104.9, and 109.5 kcal/ mol for the Brenner, MAPS/HDIAM, and MAPS/CH4 potentials, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.