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Volumn 111, Issue 32, 2007, Pages 7966-7972

Everyman's derivation of the theory of atoms in molecules

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; EQUATIONS OF MOTION; HEURISTIC METHODS; MOLECULAR PHYSICS; OPEN SYSTEMS; SCHRODINGER EQUATION;

EID: 34548158457     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp073213k     Document Type: Article
Times cited : (87)

References (43)
  • 4
    • 0000614303 scopus 로고
    • Bader, R. F. W. Phys. Rev. 1994, B 49, 13348-13356.
    • (1994) Phys. Rev , vol.B 49 , pp. 13348-13356
    • Bader, R.F.W.1
  • 8
    • 34548158351 scopus 로고    scopus 로고
    • One of the conceptual advantages of deriving the theory of an atom in a molecule from Schwinger's principle is that it yields both Schrödinger's equation and the Heisenberg equation of motion in a single unified approach, by combining the action principle with Dirac's transformation theory.
    • One of the conceptual advantages of deriving the theory of an atom in a molecule from Schwinger's principle is that it yields both Schrödinger's equation and the Heisenberg equation of motion in a single unified approach, by combining the action principle with Dirac's transformation theory.
  • 12
    • 34548145723 scopus 로고    scopus 로고
    • Cremer, D.; Childs, R. F.; Kraka, E. In The Chemistry of the Cyclopropyl Group; John Wiley & Sons Ltd: New York, NY 1995; 2, pp 339-409.
    • Cremer, D.; Childs, R. F.; Kraka, E. In The Chemistry of the Cyclopropyl Group; John Wiley & Sons Ltd: New York, NY 1995; Vol. 2, pp 339-409.
  • 13
    • 0012828820 scopus 로고    scopus 로고
    • Atoms in Molecules
    • John Wiley and Sons: Chichester, U.K
    • Bader, R. F. W. Atoms in Molecules. In Encyclopedia of Computational Chemistry; John Wiley and Sons: Chichester, U.K., 1998; Vol. 1.
    • (1998) Encyclopedia of Computational Chemistry , vol.1
    • Bader, R.F.W.1
  • 19
    • 34548188148 scopus 로고    scopus 로고
    • 20 for a readable account.
    • 20 for a readable account.
  • 22
    • 34548190919 scopus 로고    scopus 로고
    • 23
    • 23
  • 28
    • 34548182441 scopus 로고    scopus 로고
    • Any trajectory traced out by the gradient of the density satisfies the zero-flux condition at every point with the exception of those that terminate at a nuclear position where the density exhibits a cusp and its gradient is not defined.29 The only trajectories that define a two-dimensional manifold and satisfy the zero-flux condition at every point are those that terminate at a bond critical point where the gradient vector of the density vanishes
    • 29 The only trajectories that define a two-dimensional manifold and satisfy the zero-flux condition at every point are those that terminate at a bond critical point where the gradient vector of the density vanishes.
  • 30
    • 34548184565 scopus 로고    scopus 로고
    • In a nonequilibrium geometry, the atomic statement of the virial theorem is again in accord with the statement for the total molecule, the kinetic energy now containing a component from the atom's share of the virial of the Feynman forces acting on the nuclei, the quantity W(Ω)31, to yield -T(Ω, T(Ω, V(Ω, W(Ω, E(Ω, WΩ, Thus the energy of an atom in a molecule is always defined and, like all atomic properties, is additive
    • In a nonequilibrium geometry, the atomic statement of the virial theorem is again in accord with the statement for the total molecule, the kinetic energy now containing a component from the atom's share of the virial of the Feynman forces acting on the nuclei, the quantity W(Ω)31, to yield -T(Ω) = T(Ω) + V(Ω) + W(Ω) = E(Ω) + W(Ω). Thus the energy of an atom in a molecule is always defined and, like all atomic properties, is additive.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.