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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry