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Theoretical prediction of vibrational spectra: the harmonic force field and the vibrational spectrum of 4-methylpyridine

✍ Scribed by Kangnian Fant; James E. Boggs

Publisher
Elsevier Science
Year
1986
Tongue
French
Weight
865 KB
Volume
42
Category
Article
ISSN
0040-4020

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πŸ“œ SIMILAR VOLUMES

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