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Vibration Spectra and Force Constants of ‘Heavy’ Acetylene

✍ Scribed by SUTHERLAND, G. B. B. M.


Book ID
109508787
Publisher
Nature Publishing Group
Year
1934
Tongue
English
Weight
223 KB
Volume
134
Category
Article
ISSN
0028-0836

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The computed force constants and vibrati
✍ 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