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Volumn 76, Issue 9, 2003, Pages 1713-1722

Theoretical study of solvent-exchange reactions on hexasolvated divalent cations in the first transition series: Model calculation of a hydrogen cyanide exchange

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; PERTURBATION TECHNIQUES; POSITIVE IONS; SOLVENTS;

EID: 0141706588     PISSN: 00092673     EISSN: None     Source Type: Journal    
DOI: 10.1246/bcsj.76.1713     Document Type: Article
Times cited : (4)

References (41)
  • 24
    • 0001583978 scopus 로고    scopus 로고
    • Hydrogen cyanide as a protic solvent is quite different from aprotic nitriles such as acetonitrile, because the former produces cyanide anion in solution but the latter does not. However, proton transfers in the present cluster model are meaningless because the model has no proton acceptor such as a solvent. Moreover, we have already showed that the difference between hydrogen cyanide and acetonitrile is small in solvation energy to Ag(I) ions. For further details, see: Y. Tsutsui, K. Sugimoto, H. Wasada, Y. Inada, and S. Funahashi, J. Phys. Chem. A, 101, 2900 (1997).
    • (1997) J. Phys. Chem. A , vol.101 , pp. 2900
    • Tsutsui, Y.1    Sugimoto, K.2    Wasada, H.3    Inada, Y.4    Funahashi, S.5
  • 36
    • 0141795246 scopus 로고    scopus 로고
    • note
    • 7. This behavior is similar to the case of stabilization related to d electron configurations. Therefore, the total binding energies of heptasolvation obtained by MP2 and Hartree-Fock calculations depend on the central cations in the almost same way.
  • 38
    • 0141460349 scopus 로고    scopus 로고
    • note
    • j(r) (c is a constant). (6) For further details, see Ref. 16.
  • 39
    • 0141460348 scopus 로고    scopus 로고
    • note
    • z2, we picked up the states having the largest coefficient of the configuration. The correlation coefficient of the excitation energies with the difference between orbital energies related to the excitation is 0.99. The excitation energies are dominantly ruled by the orbital energy differences and relaxation in the excitation has a constant effect on a series of these compounds.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.