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Interpretation of the vibrational spectra of matrix-isolated uracil from scaled ab initio quantum mechanical force fields

✍ Scribed by L. Harsányi; P. Császár; A. Császár; J. E. Boggs


Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
814 KB
Volume
29
Category
Article
ISSN
0020-7608

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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