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Volumn 113, Issue 17, 2009, Pages 5163-5169

The resonance energy of benzene: A revisit

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; CARBON-CARBON BOND; COMPUTATIONAL RESULTS; CYCLOHEXATRIENE; ELECTRON ORBITAL; ELECTRONIC RESONANCE; EXPERIMENTAL EVIDENCE; GEOMETRY OPTIMIZATION; IN-LINE; LOCALIZED WAVE FUNCTIONS; MOLECULAR SYSTEMS; QUANTUM MECHANICAL RESONANCE; RESONANCE ENERGIES; RESONANCE STRUCTURE; VALENCE BONDS;

EID: 65749084699     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808941h     Document Type: Article
Times cited : (39)

References (86)
  • 24
    • 65749115289 scopus 로고    scopus 로고
    • We thank one reviewer for bringing this point to our attention.
    • We thank one reviewer for bringing this point to our attention.
  • 45
    • 0004284191 scopus 로고    scopus 로고
    • Cooper D. L. Ed.; Elsevier: Amsterdam The Netherlands
    • Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, The Netherlands, 2002.
    • (2002) Valence Bond Theory
  • 85
    • 65749096703 scopus 로고    scopus 로고
    • note
    • As for the limitation of the BLW method, we recognized that, "as in other partition schemes, there is an element of arbitrariness, since it is not possible to decide a priori to which subgroup certain basis functions belong if basis functions are centered off1 the nuclei (e.g., bond functions) or if the basis set become complete". The concept of basis set was introduced well behind the VB and MO theories and, particularly, the presently popular Gaussian-type basis function was introduced by Boys in 1950.53 The VB theory is established on the understanding that a molecule is composed of individual atoms. Thus, when the atomic characteristics get vague or even disappear, i.e., using a complete (and unphysical) basis set centered on one point of the whole molecule, the VB theory will have difficulty to define individual resonance structures and so will the BLW method. Furthermore, all present basis sets have been devised within the MO theory, and the basis set artifact has been well known. However, we maintain that as long as the atomic characteristics are well retained in the basis functions, the BLW will generate stable results as demonstrated in this work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.