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Volumn 111, Issue 19, 1999, Pages 8819-8824

Comparison study of the prediction of Raman intensities using electronic structure methods

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001653116     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480228     Document Type: Article
Times cited : (145)

References (55)
  • 9
    • 85034146849 scopus 로고    scopus 로고
    • For example, reported scaling factors for DFT methods with the 6-31G(d) basis set are 0.9833 for S-VWN and 0.9945 for B-LYP. By contrast, the scale factors for conventional methods are 0.8953, 0.9427, and 0.9537 for Hartree-Fock, MP2, and QCISD, respectively (from Refs. 7,8)
    • For example, reported scaling factors for DFT methods with the 6-31G(d) basis set are 0.9833 for S-VWN and 0.9945 for B-LYP. By contrast, the scale factors for conventional methods are 0.8953, 0.9427, and 0.9537 for Hartree-Fock, MP2, and QCISD, respectively (from Refs. 7,8).
  • 30
    • 0003754095 scopus 로고
    • edited by P. Ziesche and H. Eschrig Akademie, Berlin
    • J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991).
    • (1991) Electronic Structure of Solids
    • Perdew, J.P.1
  • 33
    • 85034138940 scopus 로고    scopus 로고
    • note
    • Sadlej's polarized electric property basis set was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0 Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352 (http://www.emsl.pnl.gov:2080/forms/basisform.html).
  • 41
    • 85034134895 scopus 로고    scopus 로고
    • The supplementary material is available on the world wide web at
    • The supplementary material is available on the world wide web at: http:// www.chem.wayne.edu/schlegel/supp-mat/
  • 48
    • 85034133478 scopus 로고    scopus 로고
    • note
    • 2.
  • 49
    • 0003612278 scopus 로고
    • Elsevier, Amsterdam, state that "the difficulties of measuring experimental Raman intensities are considerably greater" than for infrared intensities
    • B. Person and G. Zerbi, in Vibrational Intensities in Infrared and Raman Spectroscopy (Elsevier, Amsterdam, 1982), state that "the difficulties of measuring experimental Raman intensities are considerably greater" than for infrared intensities.
    • (1982) Vibrational Intensities in Infrared and Raman Spectroscopy
    • Person, B.1    Zerbi, G.2
  • 51
    • 85034151088 scopus 로고    scopus 로고
    • note
    • -1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.