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Theoretical prediction of vibrational spectra. 2. Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene

✍ Scribed by Sellers, Harrell; Pulay, Peter; Boggs, James E.


Book ID
121356809
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
1012 KB
Volume
107
Category
Article
ISSN
0002-7863

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Theoretical prediction of vibrational sp
✍ 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