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Method for the computation of approximate vibrational force constants

✍ Scribed by J. Herranz; F. Castaño

Publisher
Elsevier Science
Year
1966
Weight
166 KB
Volume
22
Category
Article
ISSN
0371-1951

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The computed force constants and vibrational spectra of toluene
✍ Yaoming Xie; James E. Boggs 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 574 KB

The complete harmonic force field and dipole moment derivatives have been computed for toluene at the Hartree-Fock level using a 4-21G basis set. The six scale factors optimized for benzene were used to scale the computed harmonic force constants of toluene. The vibrational frequencies of toluene co