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Theoretical prediction of the vibrational spectrum, geometry, and scaled quantum mechanical (SQM) force field of phenylsilane, C6H5SiH3

✍ Scribed by Mauricio Alcolea Palafox; James E. Boggs

Book ID
113257992
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
992 KB
Volume
284
Category
Article
ISSN
0166-1280

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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