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Vibrational spectra, scaled quantum-mechanical (SQM) force field and assignments for 4H-pyran-4-one

✍ Scribed by Pál Császár; Attila Császár; Árpád Somogyi; Zoltán Dinya; Sándor Holly; Miklós Gál; James E. Boggs

Book ID
108007284
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
724 KB
Volume
42
Category
Article
ISSN
1386-1425

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Theoretical prediction of vibrational sp
Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine
✍ Gábor Pongor; Géza Fogarasi; Ildikó Magdó; James E. Boggs; Gábor Keresztury; Igo 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 797 KB

The complete harmonic force field of pyrimidine has been computed at the ab initio Hartree-Fock level using a 4-21 Gaussian basis set. In order to compensate the systematic overestimations of the force constants at the aforementioned level of quantum mechanical approximation, the theoretical force c