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Volumn 100, Issue 1, 1996, Pages 100-110

Electron affinity of hydrogen peroxide and the [H2,O2]•- potential energy surface. A comparative DFT and ab initio study

Author keywords

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Indexed keywords


EID: 26744432745     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9519934     Document Type: Review
Times cited : (53)

References (87)
  • 26
    • 0009023810 scopus 로고
    • Smith, V. H., Jr., Ed.; D. Riedel Publishing Co.: Dordrecht
    • Fueno, T. In Applied Quantum Chemistry; Smith, V. H., Jr., Ed.; D. Riedel Publishing Co.: Dordrecht, 1986.
    • (1986) Applied Quantum Chemistry
    • Fueno, T.1
  • 31
    • 85087251088 scopus 로고    scopus 로고
    • note
    • XC with respect to the density for real systems, is not known.
  • 48
    • 5944261746 scopus 로고
    • erratum 1986, 38, 7406
    • Perdew, J. P. Phys. Rev. 1986, B33, 8822; erratum 1986, 38, 7406.
    • (1986) Phys. Rev. , vol.B33 , pp. 8822
    • Perdew, J.P.1
  • 59
    • 33749441687 scopus 로고
    • GAUSSIAN-NEWS 1994, 5, 2.
    • (1994) Gaussian-news , vol.5 , pp. 2
  • 60
    • 33749437097 scopus 로고    scopus 로고
    • note
    • LYP which also differ from Becke's original formulation, as given in ref 46.
  • 68
    • 85087250154 scopus 로고    scopus 로고
    • note
    • 2, 4, itself.
  • 76
    • 85087250557 scopus 로고    scopus 로고
    • note
    • •- has been calculated at the MP2/6-311+G-(d.p) level using the geometry of neutral hydrogen peroxide, 4.
  • 78
    • 85087250832 scopus 로고    scopus 로고
    • note
    • -.
  • 79
    • 85087250406 scopus 로고    scopus 로고
    • note
    • 1 symmetry).
  • 80
    • 33749428042 scopus 로고    scopus 로고
    • note
    • An asymmetrical starting geometry and the NOSYMM GAUSSIAN keyword were used to remove the symmetry constraints in the SCF part.
  • 81
    • 85087250041 scopus 로고    scopus 로고
    • note
    • -1), while the other calculations predict 6 to be a minimum.
  • 84
    • 85087249397 scopus 로고    scopus 로고
    • note
    • 9


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.