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Volumn 31, Issue 22, 1998, Pages 7784-7790

Density functional study of crystalline analogs of polycarbonates

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CRYSTAL STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION;

EID: 0032480737     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma980770j     Document Type: Article
Times cited : (18)

References (43)
  • 15
  • 18
    • 0006786720 scopus 로고
    • Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Phys. Chem. 1995, 99, 5873 [Hartree-Fock, Møller-Plesset, and density functional calculations of carbonic acids, methyl and dimethyl carbonates, phenyl carbonates, and 2,2-diphenylpropane]. See also: Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2978.
    • (1995) J. Phys. Chem. , vol.99 , pp. 5873
    • Sun, H.1    Mumby, S.J.2    Maple, J.R.3    Hagler, A.T.4
  • 19
    • 0001658015 scopus 로고
    • Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Phys. Chem. 1995, 99, 5873 [Hartree-Fock, Møller-Plesset, and density functional calculations of carbonic acids, methyl and dimethyl carbonates, phenyl carbonates, and 2,2-diphenylpropane]. See also: Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2978.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 2978
    • Sun, H.1    Mumby, S.J.2    Maple, J.R.3    Hagler, A.T.4
  • 20
    • 51149210200 scopus 로고
    • See, for example: Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. Density Functional Theory; NATO ASI Series, Series B, Physics; Vol. 337; Gross, E. K. U., Dreizler, R. M., Eds.; Plenum: New York, 1995.
    • (1989) Rev. Mod. Phys. , vol.61 , pp. 689
    • Jones, R.O.1    Gunnarsson, O.2
  • 21
    • 51149210200 scopus 로고
    • Density Functional Theory
    • Plenum: New York
    • See, for example: Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. Density Functional Theory; NATO ASI Series, Series B, Physics; Vol. 337; Gross, E. K. U., Dreizler, R. M., Eds.; Plenum: New York, 1995.
    • (1995) NATO ASI Series, Series B, Physics , vol.337
    • Gross, E.K.U.1    Dreizler, R.M.2
  • 31
    • 0003925486 scopus 로고
    • Max-Planck-Institut für Festkörperforschung and IBM Research
    • CPMD program version 3.0, Hutter, J. et al., Max-Planck-Institut für Festkörperforschung and IBM Research 1990-98.
    • (1990) CPMD Program Version 3.0
    • Hutter, J.1
  • 32
    • 85034482098 scopus 로고    scopus 로고
    • note
    • The gap has been computed as the difference in total energy between the ground state and the state with an additional electron (ΔSCF calculation). The difference between the eigenvalues of the highest occupied and lowest unoccupied states in LSD calculations usually underestimates this quantity.
  • 33
    • 84986468608 scopus 로고
    • Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 4, 129-145. Chirlian, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894-905. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
    • (1984) J. Comput. Chem. , vol.4 , pp. 129-145
    • Singh, U.C.1    Kollman, P.A.2
  • 34
    • 84988098098 scopus 로고
    • Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 4, 129-145. Chirlian, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894-905. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
    • (1987) J. Comput. Chem. , vol.8 , pp. 894-905
    • Chirlian, L.E.1    Francl, M.M.2
  • 35
    • 84986492477 scopus 로고
    • Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 4, 129-145. Chirlian, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894-905. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
    • (1990) J. Comput. Chem. , vol.11 , pp. 431-439
    • Besler, B.H.1    Merz, K.M.2    Kollman, P.A.3
  • 36
    • 84986513567 scopus 로고
    • Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 4, 129-145. Chirlian, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894-905. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.
    • (1990) J. Comput. Chem. , vol.11 , pp. 361-373
    • Breneman, C.M.1    Wiberg, K.B.2
  • 37
    • 85034479510 scopus 로고    scopus 로고
    • note
    • This is a revision of the value given in ref 21.
  • 39
    • 85034482926 scopus 로고    scopus 로고
    • note
    • The shortest intermolecular H-H distances are 2.09 and 2.32 Å in the immobile and mobile forms, respectively. The corresponding values for the shortest C-H distance are 2.60 and 2.79 Å.
  • 40
    • 3643072758 scopus 로고
    • Cahn, R. W., Haasen, P., Kramer, E. J., Eds.; VCH: Weinheim, see p 57
    • We know of no experimental data on the low-temperature cohesive energy of C-PC. Comparison with data for glassy polycarbonates suggests a cohesive energy of ∼2 eV per molecular unit. See, for example: Gentile, F. T.; Suter, U. W. In Materials Science and Technology; Cahn, R. W., Haasen, P., Kramer, E. J., Eds.; VCH: Weinheim, 1993; Vol. 12, p 33 (see p 57).
    • (1993) Materials Science and Technology , vol.12 , pp. 33
    • Gentile, F.T.1    Suter, U.W.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.