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Calcolo semiempirico dei primi livelli di energia elettronica della molecola HFCO

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Il Nuovo Cimento (1955-1965)

Riassunto

Vengono calcolati i primi livelli di energia degli elettronin e π per la molecola HFCO con il metodo LCAO, MO, SCF nella versione semiempirica di Pople-Pariser-Parr. Viene discussa principalmente la frequenza della transizionen → π prevista dal calcolo, confrontandola con il valore sperimentale recentemente trovato e con quello, già noto da tempo, dell’analoga transizione della formaldeide.

Summary

The low energy levels of then and π electrons tor the HFCO molecule are calculated by the LCAO, MO, SCF method in the semiempirical version given by Pople-Pariser-Parr. The predicted frequency of then-π transition is discussed and compared with a recent experimental value and with the value of the analogous formaldehyde transition.

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Authors and Affiliations

  1. Istituto di Chimica Fisica dell Università, Padova

    G. Giacometti, G. Rigatti & G. Semerano

Authors
  1. G. Giacometti
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  2. G. Rigatti
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  3. G. Semerano
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Additional information

Questa ricerca è stata parzialmente finanziata dall’« Offlce Chief of Research and Development, U.S. Dept. of Army » tramite il suo Ufficio Europeo, in base al contratto no. DA-91-508-El’C-275.

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Giacometti, G., Rigatti, G. & Semerano, G. Calcolo semiempirico dei primi livelli di energia elettronica della molecola HFCO. Nuovo Cim 16, 939–949 (1960). https://doi.org/10.1007/BF02771711

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  • DOI: https://doi.org/10.1007/BF02771711

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