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Volumn 102, Issue 19, 1998, Pages 3407-3414

The Lennard-Jones function: A quantitative description of the spatial correlation of electrons as determined by the exclusion principle

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EID: 0001267762     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980592w     Document Type: Article
Times cited : (36)

References (28)
  • 9
    • 13544254919 scopus 로고
    • Gillespie, R. J.; Nyholm, R. S. Q. Rev. Chem. Soc. 1957, 11, 239; Prog. Stereochem. 1958, 2, 261.
    • (1958) Prog. Stereochem. , vol.2 , pp. 261
  • 19
    • 85034296151 scopus 로고    scopus 로고
    • note
    • 16 that is based upon orbital representations of the kinetic energy.
  • 22
    • 85034278579 scopus 로고    scopus 로고
    • note
    • It is worth noting that the quantum mechanical equation of motion for the expectation value of an observable for an open system, that is, an atom in a molecule, requires that the atom be bounded in real space, a requirement that precludes the use of any orbital basis in the definition of atomic populations or other properties. An atomic population, for example, is the expectation value of the number operator averaged over the atomic basin.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.