Vibrational analysis of some transient s
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Martine Castellà-Ventura; Emile Kassab
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Article
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1998
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John Wiley and Sons
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English
⚖ 428 KB
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The conventional ab initio method at the closed and open restricted Hartree-Fock levels (RHF, ROHF) and the density functional theory approach at the B3-LYP and UB3-LYP levels, using the 6-31G(+ \*) basis set, were applied to predict the molecular structures, the energetic properties (proton affinit