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Applicability of the SQM Force Field Method to the Vibrational Spectra of Sodium Acetate

✍ Scribed by Keresztury, Gábor; István, Krisztina; Sundius, Tom

Book ID
125513330
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
179 KB
Volume
109
Category
Article
ISSN
1089-5639

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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