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Journal of Physical Chemistry A
Volumn 114, Issue 28, 2010, Pages 7431-7444
Definition of molecular structure: By choice or by appeal to observation?
Author keywords

[No Author keywords available]
Indexed keywords

BOND PATHS; CHEMICAL STRUCTURE; CLASSICAL MODEL; CLASSICAL STRUCTURES; ELECTRON DENSITIES; INTERATOMIC SURFACES; LEWIS MODEL; MAXIMUM DENSITY; MOLECULAR GRAPHS; NOVEL STRUCTURES; QUANTUM ATOMS; QUANTUM MECHANICAL; QUANTUM THEORY OF ATOMS IN MOLECULES; VALENCE BONDS; VAN DER WAALS INTERACTIONS;
EID: 77954713977     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102748b     Document Type: Article
Times cited : (175)
References (109)
  • 6
  • 35
    • 77954717792 scopus 로고    scopus 로고
    • From the English translation by Hinne Hettema
    • World Scientific: Hong Kong.
    • From the English translation by Hinne Hettema, in Quantum Chemistry: Classic Scientific Papers; World Scientific: Hong Kong, 2000.
    • (2000) Quantum Chemistry: Classic Scientific Papers
  • 37
    • 36149015265 scopus 로고
    • London and Schrödinger discussed the findings reported in London's paper while both were at the University of Zurich, causing London to write: "I would like to thank Prof. Schrödinger for the continual deep interest with which he supervised my work," discussions which surely included the electron density that Schrödinger had introduced a year earlier in 1926. While the H-L function does not satisfy the virial theorem, a scaling of the electronic coordinates by Wang in the same year () reduced the error in the total energy by one-third and yielded a function that satisfies the virial theorem with 2δ E = δ V and E =-δ T, the lowering in the energy equaling one-half the decrease in the potential energy. The only attractive term in the hydrogen molecule Hamiltonian is that between the nuclei and the electrons, a term that, when averaged over the wave function, reduces to the attraction of the nuclei for the electron density
    • 2 molecule for example ⋯ the (H-L) symmetrical solution can easily permit charge concentration between the nuclei and hence it is the only solution which is symmetrical that leads to strong attraction, and the formation of a molecule, as is well known." Thus it is the accumulation of electron density between the nuclei, the formation of a bond path, that is responsible for chemical bonding.
    • (1928) Phys. Rev. , vol.31 , pp. 579
    • Wang, S.C.1
  • 40
  • 61
    • 77954697962 scopus 로고    scopus 로고
    • The same behavior is found for ionic interactions with the proviso that the initial decease in T and increase in V occur only before the onset of charge transfer that occurs at very large separations; ∼10 au in the case of LiF when Li "harpoons" the F. After charge transfer, the Coulombic attractions of the resulting ions dominate the energy changes.
    • The same behavior is found for ionic interactions with the proviso that the initial decease in T and increase in V occur only before the onset of charge transfer that occurs at very large separations; ∼10 au in the case of LiF when Li "harpoons" the F. After charge transfer, the Coulombic attractions of the resulting ions dominate the energy changes.
  • 105
    • 0003955395 scopus 로고
    • 2nd ed.; Oxford University Press: New York.
    • Coulson, C. A. Valence, 2nd ed.; Oxford University Press: New York, 1961.
    • (1961) Valence
    • Coulson, C.A.1

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.