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Theoretical prediction of vibrational spectra

✍ Scribed by Niu, Zefu; Dunn, Kevin M.; Boggs, James E.

Book ID
121735245
Publisher
Taylor and Francis Group
Year
1985
Tongue
English
Weight
680 KB
Volume
55
Category
Article
ISSN
0026-8976

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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
✍ GΓ‘bor Pongor; GΓ©za Fogarasi; IldikΓ³ MagdΓ³; James E. Boggs; GΓ‘bor Keresztury; Igo πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 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