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Volumn 36, Issue 22, 1980, Pages 3219-3228

Iterative partial equalization of orbital electronegativity-a rapid access to atomic charges

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EID: 49149147973     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/0040-4020(80)80168-2     Document Type: Article
Times cited : (3721)

References (68)
  • 16
    • 30244478146 scopus 로고
    • On the description of molecules using point charges and electric moments
    • See for example
    • (1975) Topics Curr. Chem. , vol.58 , pp. 1
    • Julg1
  • 26
    • 0000055655 scopus 로고
    • In a similar fashion valence orbital ionization potentials were fitted to a quadratic function of formal charge
    • (1965) Theor. Chim. Acta , vol.3 , pp. 458
    • Basch1    Viste2    Gray3
  • 44
    • 84918077959 scopus 로고    scopus 로고
    • Note that our initial approach (Ref. 32, 33) has been somewhat modified. The changes simplify the procedure; the resulting charges are only slightly shifted.
  • 46
    • 84918077957 scopus 로고    scopus 로고
    • Croat. Chem. Acta in press.
  • 64
    • 84918077956 scopus 로고    scopus 로고
    • J. Gasteiger and M. Marsili, manuscript in preparation.
  • 66
    • 84918077955 scopus 로고    scopus 로고
    • J. Gasteiger and M. Marsili, Org. Magn. Resonance submitted.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.