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Volumn 101, Issue 24, 1997, Pages 4465-4471

Theoretical study of the interaction of the Ti atom with CO2: Cleavage of the C-O bond

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[No Author keywords available]

Indexed keywords


EID: 0001516607     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970379k     Document Type: Article
Times cited : (74)

References (37)
  • 18
    • 5944261746 scopus 로고
    • erratum in Phys. Rev. B 1986, 38, 7406
    • Perdew, J. P. Phys. Rev. B 1986, 33, 8822; erratum in Phys. Rev. B 1986, 38, 7406.
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 22
    • 5844378703 scopus 로고
    • Ph.D. Thesis, Université de Montréal
    • St-Amant, A. Ph.D. Thesis, Université de Montréal, 1991.
    • (1991)
    • St-Amant, A.1
  • 25
    • 85087582452 scopus 로고    scopus 로고
    • note
    • 2 molecule); and (2) for a given metal-ligand distance, the occupation numbers vary with the window size.
  • 26
    • 5844361051 scopus 로고
    • Ph.D. Thesis, University of Geneva
    • Flükiger, P. Ph.D. Thesis, University of Geneva, 1992.
    • (1992)
    • Flükiger, P.1
  • 28
    • 5844422990 scopus 로고    scopus 로고
    • note
    • 3F)). One way to obtain reliable adiabatic binding energies for cases where the complex correlates to an excited state metal atom is to calculate the binding energy with respect to the proper asymptotic limit and correct this value with the experimental atomic splitting. This procedure was found to be quite useful for several transition metal-ligand systems (see, for instance, refs 29 and 30).
  • 35
    • 0007744898 scopus 로고
    • -1; see for instance: Dekock, R. L. Inorg. Chem. 1971, 10, 1205.
    • (1971) Inorg. Chem. , vol.10 , pp. 1205
    • Dekock, R.L.1
  • 36
    • 85087581147 scopus 로고    scopus 로고
    • note
    • 3Δ) reaction corrected with the experimental Ti atomic splitting (16 kcal/mol).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.