Probing ab initio MP2 approach towards t
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Yevgeniy Podolyan; Maciej J. Nowak; Leszek Lapinski; Jerzy Leszczynski
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Article
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2005
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Elsevier Science
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English
⚖ 312 KB
The results of the first calculations at the electron-correlated Møller-Plesset second-order perturbation theory (MP2) method on the vibrational infrared spectra are reported. The obtained spectra have been discussed and compared to those calculated at the density functional theory and Hartree-Fock