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Volumn 37, Issue 18, 1998, Pages 4589-4602

Charge-Transfer Spectra and Bonding in Tetrahedral MnVI, CrV, and VIV and MnVII, CrVI, and VV Oxo Anions

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Indexed keywords


EID: 0000590474     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic971014h     Document Type: Article
Times cited : (33)

References (69)
  • 12
    • 0542411408 scopus 로고    scopus 로고
    • Ph.D. Thesis, Bern, Switzerland
    • Brunold, T. C. Ph.D. Thesis, Bern, Switzerland, 1996, p 7.
    • (1996) , pp. 7
    • Brunold, T.C.1
  • 14
    • 0542387851 scopus 로고
    • Diploma Thesis, Bern, Switzerland
    • Brunold, T. C.; Diploma Thesis, Bern, Switzerland, 1993, p 51.
    • (1993) , pp. 51
    • Brunold, T.C.1
  • 31
    • 85088249657 scopus 로고    scopus 로고
    • note
    • -) = 5.9 eV].
  • 33
    • 0542364134 scopus 로고    scopus 로고
    • note
    • 8) - L + (Combining low line) pair will be degenerate.
  • 36
    • 0003096151 scopus 로고
    • 2-. In this case the amount of mixing of the ligand functions to the donor and acceptor MOs has been found to govern the intensity of CT bands: Ros, P.; Schuit, G. C. A,.Theor. Chim. Acta 1966, 4, 1. van der Avoird, A.; Ros, P. Theor. Chim. Acta 1966, 4, 13. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227-320, see p 252, eq IV-2.
    • (1966) Theor. Chim. Acta , vol.4 , pp. 1
    • Ros, P.1    Schuit, G.C.A.2
  • 37
    • 0001816004 scopus 로고
    • 2-. In this case the amount of mixing of the ligand functions to the donor and acceptor MOs has been found to govern the intensity of CT bands: Ros, P.; Schuit, G. C. A,.Theor. Chim. Acta 1966, 4, 1. van der Avoird, A.; Ros, P. Theor. Chim. Acta 1966, 4, 13. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227-320, see p 252, eq IV-2.
    • (1966) Theor. Chim. Acta , vol.4 , pp. 13
    • Van Der Avoird, A.1    Ros, P.2
  • 38
    • 84948313892 scopus 로고
    • see p 252, eq IV-2
    • 2-. In this case the amount of mixing of the ligand functions to the donor and acceptor MOs has been found to govern the intensity of CT bands: Ros, P.; Schuit, G. C. A,.Theor. Chim. Acta 1966, 4, 1. van der Avoird, A.; Ros, P. Theor. Chim. Acta 1966, 4, 13. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227-320, see p 252, eq IV-2.
    • (1984) Comments Inorg. Chem. , vol.3 , pp. 227-320
    • Solomon, E.I.1
  • 39
    • 85088262119 scopus 로고    scopus 로고
    • note
    • 1 orbital results from a small contribution from 4s in all clusters, possibly an artifact due to inappropriate 4s basis functions.
  • 50
    • 85088270783 scopus 로고    scopus 로고
    • note
    • 2-, J the JT coupling strength and ground state geometric distortions seem to decrease. This point is still open to discussion, however.
  • 51
    • 0542364135 scopus 로고    scopus 로고
    • note
    • In Table 2 we use Voronoi charges which correspond, in essence, to charges calculated by integrating over Wigner-Seitz cells in solids.
  • 52
    • 0542387853 scopus 로고    scopus 로고
    • note
    • 2, whose mechanisms are not yet completely understood.
  • 53
    • 0542435381 scopus 로고    scopus 로고
    • note
    • 1. Another reason for this may be inappropriate basis sets used to describe virtual 4s orbitals (see section III. 1.1).
  • 59
    • 0542411414 scopus 로고    scopus 로고
    • Ph.D. Thesis, Marburg, Germany
    • Rauw, W. Ph.D. Thesis, Marburg, Germany, 1997.
    • (1997)
    • Rauw, W.1
  • 61
    • 85088258117 scopus 로고    scopus 로고
    • note
    • 2-) = 1.35 Å.
  • 64
    • 85088273617 scopus 로고    scopus 로고
    • note
    • α1 values (section III.2), supports the assignment in Table 5.
  • 65
    • 0542435365 scopus 로고    scopus 로고
    • note
    • In Table 6 only the diagonal elements of the energy expressions are given. The calculations were carried out using full configuration interaction, however.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.