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Volumn 127, Issue 22, 2005, Pages 8133-8145

Structure and bonding in silver halides. A quantum chemical study of the monomers: Ag2X, AgX, AgX2, and AgX3 (X = F, Cl, Br, I)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; GROUND STATE; HALIDE MINERALS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONOMERS; OXIDATION; POTENTIAL ENERGY; QUANTUM THEORY;

EID: 20444370200     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja051442j     Document Type: Article
Times cited : (51)

References (99)
  • 51
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    • (1991) Molden, Version 3.6
  • 52
    • 20444385237 scopus 로고    scopus 로고
    • Semichem, Inc./Gaussian, Inc.: Pittsburgh, PA
    • GaussView, version 2.08; Semichem, Inc./Gaussian, Inc.: Pittsburgh, PA, 1998.
    • (1998) GaussView, Version 2.08
  • 54
    • 0000766887 scopus 로고    scopus 로고
    • Effective core potentials
    • Proceedings 2, Auflage; Grotendorst, J., Ed.; John von Neumann Institute for Computing. Jülich, NIC Series
    • (b) Dolg, M. Effective Core Potentials. In Modern Methods and Algorithms of Quantum Chemistry, Band 3, Proceedings 2, Auflage; Grotendorst, J., Ed.; John von Neumann Institute for Computing. Jülich, NIC Series. 2000; pp 507-540.
    • (2000) Modern Methods and Algorithms of Quantum Chemistry , vol.3 , pp. 507-540
    • Dolg, M.1
  • 70
    • 0004157499 scopus 로고
    • The International Series of Monographs of Chemistry, Oxford University Press: Oxford
    • Bader, R. F. W. Atoms in Molecules: A Quantum Theory; The International Series of Monographs of Chemistry, Oxford University Press: Oxford, 1990.
    • (1990) Atoms in Molecules: A Quantum Theory
    • Bader, R.F.W.1
  • 89
    • 20444412086 scopus 로고    scopus 로고
    • note
    • As noted before, our discussion is based on the CCSD(T) results. At the same time, since the PESs were calculated by the B3LYP method, the B3LYP values will also be given in brackets after the CCSD(T) energy value. The values given in brackets are relevant to Figure 7.
  • 90
    • 20444383989 scopus 로고    scopus 로고
    • note
    • For nomenclature definitions of critical points, see ref 47.
  • 95
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    • note
    • b) > 0) close to zero.
  • 97
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    • and references therein
    • Macchi, P.; Sironi, A. Coord. Chem. Rev. 2003, 235-239, 383-412 and references therein.
    • (2003) Coord. Chem. Rev. , vol.235-239 , pp. 383-412
    • Macchi, P.1    Sironi, A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.