A complete CNDO force field for the in-plane vibrations of naphthalene

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Abstract

A complete force field has been developed for the in-plane vibrations of naphthalene using the CNDO force method. To compensate for the systematic rrors of the method four empirical scaling factors were introduced. The average deviation between the calculated and experimental frequencies is 16 cm-1. The CNDO force constants show good agreement with the results of a simplified VFF calculation published previously.

Original languageEnglish
Pages (from-to)63-70
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume89
Issue number1-2
DOIs
Publication statusPublished - Sep 1982

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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