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Volumn 109, Issue 48, 2005, Pages 10929-10939

Ozone interaction with polycyclic aromatic hydrocarbons and soot in atmospheric processes: Theoretical density functional study by molecular and periodic methodologies

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; OXYGEN; OZONE; OZONIZATION; QUANTUM THEORY;

EID: 29444443753     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053672q     Document Type: Article
Times cited : (27)

References (88)
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    • Csizsmadia, I. G., Daudel, Eds.; Reidel Publ. Co.: Boston, MA
    • Schlegel, H. B. In Computational Theoretical Organic Chemistry; Csizsmadia, I. G., Daudel, Eds.; Reidel Publ. Co.: Boston, MA, 1981; pp 129-159.
    • (1981) Computational Theoretical Organic Chemistry , pp. 129-159
    • Schlegel, H.B.1
  • 50
    • 0011965942 scopus 로고
    • Pietro, W. J.; Francl, M. M.; Hehre, W. J.; Defrees, D. J.; Pople, J. A.; Binkley, J. S. J. Am. Chem. Soc. 1982, 104, 5039. A value of 0.240 was employed instead of the standard 0.187. In periodic LCAO calculations, the basis set needs to be slightly modified, regarding the more expanded functions, to avoid the numerical consequences of a badly defined exchange potential or the quasi-linear dependency of the basis function (see ref 28c). This is even more important for conductive materials such as graphite. The exponential coefficients of the three sp Gaussian functions used as the internal valence linear combination in the 6-31G carbon basis set are 7.87, 1.88, and 0.54. If the value of the external valence coefficient is increased from 0.197 to 0.24, as requested by periodic LCAO calculations, numerical linear dependence problems are avoided. On the other hand, this problem is absent with the 6-21G basis set, where the exponential coefficients of the two internal valence Gaussians are 3.66 and 0.77.
    • (1982) J. Am. Chem. Soc. , vol.104 , pp. 5039
    • Pietro, W.J.1    Francl, M.M.2    Hehre, W.J.3    Defrees, D.J.4    Pople, J.A.5    Binkley, J.S.6
  • 61
    • 0004209265 scopus 로고
    • Harper and Row: New York, Chapter 8. How the thermochemical quantities are dealt with in GAUSSIAN03 is documented in
    • McQuarrie, D. A. Statistical Thermodynamics; Harper and Row: New York, 1973; Chapter 8. How the thermochemical quantities are dealt with in GAUSSIAN03 is documented in http://www.Gaussian.com/g_whitepap/thermo.htm. In our study, the vibrational frequencies were not scaled, which is the default procedure in GAUSSIAN03. However, a test was carried out on the diradical reaction path of coronene, by scaling the frequencies by the factor 0.9806, suggested in
    • (1973) Statistical Thermodynamics
    • McQuarrie, D.A.1
  • 74
    • 29444445043 scopus 로고    scopus 로고
    • note
    • -1, respectively.
  • 80
    • 0035807192 scopus 로고    scopus 로고
    • For the use of Møller-Plesset methods to model the interlayer interactions in graphite: Ruuska, H.; Pakkanen, T. A. J. Phys. Chem. B 2001, 105, 9541-9547.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 9541-9547
    • Ruuska, H.1    Pakkanen, T.A.2
  • 87
    • 0141991888 scopus 로고    scopus 로고
    • XCRYSDEN: Kokalj, A. Comput. Mater. Sci. 2003, 28, 155. Code available from http://www.xcrysden.org/.
    • (2003) Comput. Mater. Sci. , vol.28 , pp. 155
    • Kokalj, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.