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Volumn 104, Issue 1, 1996, Pages 148-158

Investigation of the reliability of density functional methods: Reaction and activation energies for Si-Si bond cleavage and H2 elimination from silanes

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000095414     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.470885     Document Type: Article
Times cited : (111)

References (67)
  • 28
    • 85033058503 scopus 로고    scopus 로고
    • In the cases that we have checked, the reaction or activation energy changes between using the MP2 rather than the DFT optimized geometries are on the order of 0.1 kcal/mol
    • In the cases that we have checked, the reaction or activation energy changes between using the MP2 rather than the DFT optimized geometries are on the order of 0.1 kcal/mol.
  • 33
    • 85033064936 scopus 로고    scopus 로고
    • note
    • The GAUSSIAN 92 DFT code includes two different VWN functionals, one with the fit of the local correlation energy to the Ceperley-Alder Monte Carlo data (Ref. 32) and the other to RPA results. For the reactions considered here, the reaction and activation energies obtained with the two VWN functionals agree to 0.9 kcal/mol. We report only the results obtained with the fit to the RPA data, because essentially all LSD calculations done with the GAUSSIAN 92 program and reported in the literature have used this functional.
  • 55
    • 85033050523 scopus 로고    scopus 로고
    • note
    • 2) is only about 1.3 kcal/mol, which is much smaller than the average error in the atomization energies themselves.
  • 56
    • 85033049546 scopus 로고    scopus 로고
    • The DZP basis set for the Si atoms is generated by adding a d function with exponent 0.45 to the DZ basis set of Ref, 50
    • The DZP basis set for the Si atoms is generated by adding a d function with exponent 0.45 to the DZ basis set of Ref, 50.
  • 58
    • 85033046352 scopus 로고    scopus 로고
    • note
    • The triple-ζ double-polarization function basis set is derived from the DZ basis set of Ref. 50 as follows: (1) the outer valence s function is uncontracted, (2) the p function with exponent 0.0885 is replaced by two p functions with exponents 0.186317 and 0.065432 (from Ref. 46), and (3) two d functions with exponents 0.6 and 0.2 are added.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.