Theoretical prediction of vibrational sp
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Gábor Pongor; Géza Fogarasi; Ildikó Magdó; James E. Boggs; Gábor Keresztury; Igo
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Article
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1992
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Elsevier Science
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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