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Volumn 111, Issue 2, 1999, Pages 583-591

On the accurate theoretical determination of the static hyperpolarizability of trans-butadiene

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Indexed keywords


EID: 0000981619     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479339     Document Type: Article
Times cited : (118)

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    • 0001541864 scopus 로고
    • Clarendon, Oxford
    • (g) P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995); See also the books by A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (MacMillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984).
    • (1984) Electron Correlation in Molecules
    • Wilson, S.1
  • 69
    • 85034124349 scopus 로고    scopus 로고
    • note
    • See Refs. 13(g) and 16 where the definition of a weight for the edges of a graph and the construction of the minimum spanning tree is given in detail. The value p = 2 used in Eq. (7) specifies the metric used, in this case the Euclidean metric.
  • 73
    • 85034152624 scopus 로고    scopus 로고
    • note
    • 5 (p= 1.124281, 0.109462, 0.034155, d = 0.109462). The centers are coded as in Fig. 1.
  • 76
    • 85034145458 scopus 로고    scopus 로고
    • note
    • See Ref. 24. The reader should also consider other experimental determinations of the geometry of trans-butadiene. See the papers by A. Almenningen, O. Bastiansen, and M. Traetteberg, Acta Chem. Scand. 12, 1221 (1958); K. Kveseth, R. Seip, and D. A. Kohl, A34, 31 (1980); Researchers relying exclusively on a specific choice of molecular geometry should examine carefully the entry for trans-butadiene in the CRC Handbook of Chemistry and Physics, 78th ed. (Chemical Rubber Corp., Boca Raton, 1997) and the cautious introductory note in 9-15 therein.
  • 79
    • 85034133215 scopus 로고    scopus 로고
    • note
    • -3.
  • 80
    • 85034133377 scopus 로고    scopus 로고
    • note
    • It is obvious from the cluster analysis of the performance of theoretical methods for a series of molecules presented in Ref. 16 that MP2 stands apart from other MP methods or CC techniques in electric property calculations.
  • 81
    • 85034152313 scopus 로고    scopus 로고
    • note
    • See Refs. 15(a) and 15(d). See also the discussion on the second hyperpolarizability of ethene in Ref. 13(d).
  • 82
    • 85034150605 scopus 로고    scopus 로고
    • note
    • xxxy component in the molecular orientation adopted in Ref. 12.
  • 85
    • 85034140214 scopus 로고    scopus 로고
    • note
    • See Ref. 10. Only mean hyperpolarizability values are given.
  • 87
    • 0043231303 scopus 로고
    • See also the exchange of advanced ideas in Refs. 11 and 9(b)
    • The reader should turn to Bishop's lucid dissection of the subject, published in Rev. Mod. Phys. 62, 343 (1990). See also the exchange of advanced ideas in Refs. 11 and 9(b).
    • (1990) Rev. Mod. Phys. , vol.62 , pp. 343


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