메뉴 건너뛰기




Volumn , Issue 8, 1999, Pages 1653-1661

Ionization potentials of porphyrins and phthalocyanines. a comparative benchmark study of fast improvements of Koopman's Theorem

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000058389     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/a903296g     Document Type: Article
Times cited : (43)

References (70)
  • 7
    • 0348001100 scopus 로고    scopus 로고
    • D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished work
    • (b) D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished work.
  • 8
    • 85087245805 scopus 로고    scopus 로고
    • -1 lower than the vertical IP with the methods described in the Computational details section. Given the significant size of the π-system, this difference is expected to be small for all tetrapyrroles, and is thus near-constant as well. D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results
    • -1 lower than the vertical IP with the methods described in the Computational details section. Given the significant size of the π-system, this difference is expected to be small for all tetrapyrroles, and is thus near-constant as well. D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results.
  • 12
    • 0001962834 scopus 로고
    • eds. H. Lund and M. Shiotani, Kluwer Academic Publishers, Dordrecht
    • T. Bally, in Radical Ionic Systems, eds. H. Lund and M. Shiotani, Kluwer Academic Publishers, Dordrecht, 1991, pp. 3-54.
    • (1991) Radical Ionic Systems , pp. 3-54
    • Bally, T.1
  • 18
    • 0347370758 scopus 로고    scopus 로고
    • D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results
    • D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results.
  • 33
    • 0004193648 scopus 로고
    • Tokyo, Japan, Fujitsu Limited
    • MOPAC-93, J. P. P. Stewart and Fujitsu Limited, Tokyo, Japan, Fujitsu Limited, 1993.
    • (1993) MOPAC-93
    • Stewart, J.P.P.1
  • 37
    • 0346740394 scopus 로고    scopus 로고
    • note
    • (c) In principle OVGF can be used for open-shell species when calculated with Dewar's half-electron method, but it can not be used on UHF wavefunctions within the present program realization in MOPAC. Use of OVGF on UHF-optimized geometries with single-point RHF wave-functions (OVGF on RHF/AM1//UHF/AM1) does not yield improved data over OVGF on RHF/AM1.
  • 42
    • 0002312013 scopus 로고
    • ed. D. Dolphin, Academic Press, New York, Physical Chemistry
    • (c) M. Gouterman, in The Porphyrins, ed. D. Dolphin, Academic Press, New York, 1978; Vol. III. Part A, Physical Chemistry.
    • (1978) The Porphyrins , vol.3 , Issue.PART A
    • Gouterman, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.