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Scaled quantum mechanical (SQM) ab initio force field and vibrational spectra of maleimide (1h-pyrrole-2,5-dione)

✍ Scribed by Pál Császár; Attila Cs⇒zár; László Harsànyi; James E. Boggs


Book ID
119116642
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
677 KB
Volume
136
Category
Article
ISSN
0166-1280

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Theoretical prediction of vibrational sp
✍ 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