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Volumn 943, Issue 1-3, 2010, Pages 2-18

The density in density functional theory

Author keywords

Density or electron density

Indexed keywords


EID: 76349089980     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.10.022     Document Type: Article
Times cited : (42)

References (159)
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    • (From the English translation by Hinne Hettema, in: Quantum Chemistry: Classic Scientific Papers, World Scientific, Hong Kong, 2000)
    • London F. Z. Physics 46 (1928) 455 (From the English translation by Hinne Hettema, in: Quantum Chemistry: Classic Scientific Papers, World Scientific, Hong Kong, 2000)
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    • London, F.1
  • 14
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    • note
    • The phenomenon [of quantum mechanical oscillation] is closely related to the resonance phenomenon treated by Heisenberg. While in resonance, however, electrons with a different motion in one and the same eigenfunction series exchange their energy, here electrons of the same excitation stages (the same energy) but in different eigenfunction systems (ψ and φ{symbol}) exchange place. There the twofold appearance of the same jump frequency is characteristic (resonance phenomenon); here instead we cannot speak of resonance.
  • 18
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    • (Two quotations from this paper makes the stance of the wave function approach clear. "...the authors should be reminded of the ground breaking publication of Heitler and London in 1927, which showed that the fundamental basis of the chemical bond is the resonance of the wave function and it cannot be explained simply by the electron density. Since (that publication) we know that it is only the wavefunction that gives an explanation of the chemical bond, whereas all attempts to explain the chemical bond in terms of the electron density have failed.)
    • Frenking G. Angew. Chem. Int. Ed. 42 (2003) 143 (Two quotations from this paper makes the stance of the wave function approach clear. "...the authors should be reminded of the ground breaking publication of Heitler and London in 1927, which showed that the fundamental basis of the chemical bond is the resonance of the wave function and it cannot be explained simply by the electron density. Since (that publication) we know that it is only the wavefunction that gives an explanation of the chemical bond, whereas all attempts to explain the chemical bond in terms of the electron density have failed.)
    • (2003) Angew. Chem. Int. Ed. , vol.42 , pp. 143
    • Frenking, G.1
  • 28
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    • ("Since that (a previous review) was published, many more applications of Bader's topological analyses to experimental electron densities have appeared in print and it will become increasingly evident in this report that such studies based on Bader's quantum theory of atoms in molecules constitutes probably the most active area of current research on experimental electron densities.")
    • Spackman M.A. R. Soc. Chem. Ann. Rep. Section C 94 (1998) 183 ("Since that (a previous review) was published, many more applications of Bader's topological analyses to experimental electron densities have appeared in print and it will become increasingly evident in this report that such studies based on Bader's quantum theory of atoms in molecules constitutes probably the most active area of current research on experimental electron densities.")
    • (1998) R. Soc. Chem. Ann. Rep. Section C , vol.94 , pp. 183
    • Spackman, M.A.1
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    • note
    • This view is not held by everyone. Hoffmann for example, in public statements, believes that the conceptual basis of chemistry lies beyond the domain of physics.
  • 113
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    • F.J. Marti{dotless}̀n, Theoretical Synthesis of Macromolecules From Transferable Functional Groups, Ph.D. Thesis, McMaster University, 2001.
    • F.J. Marti{dotless}̀n, Theoretical Synthesis of Macromolecules From Transferable Functional Groups, Ph.D. Thesis, McMaster University, 2001.
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    • note
    • One feels compelled to quote Dirac at this point: "In classical mechanics the dynamical variables at time t + δt are connected with their values at time t by an infinitesimal contact [canonical] transformation and the whole motion may be looked upon as the continuous unfolding of a contact transformation. We have here the mathematical foundation of the analogy between classical and quantum equations of motion...".
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    • Matta C.F., and Boyd R.J. (Eds), Wiley-VCH, Weinheim
    • Keith T.A. In: Matta C.F., and Boyd R.J. (Eds). Atomic Response Properties (2007), Wiley-VCH, Weinheim
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    • D. Slepian, Thesis, Harvard University, 1949.
    • D. Slepian, Thesis, Harvard University, 1949.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.