MP2 correlation effects upon the electronic and vibrational properties of polyyne

The linear infinite periodic chain of carbon atoms (polyyne) is studied at the MP2 level employing the crystal orbital approach. The equilibrium structure, the bond length alternation, the energy band gap, the Young Modulus, the force constants, the vibrational frequencies, and the phonon dispersion...

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Published in:The Journal of chemical physics 2001-04, Vol.114 (13), p.5917-5922
Main Authors: Poulsen, Tina D., Mikkelsen, Kurt V., Fripiat, Joseph G., Jacquemin, Denis, Champagne, Benoı̂t
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description The linear infinite periodic chain of carbon atoms (polyyne) is studied at the MP2 level employing the crystal orbital approach. The equilibrium structure, the bond length alternation, the energy band gap, the Young Modulus, the force constants, the vibrational frequencies, and the phonon dispersion curves are determined and compared to Hartree–Fock results.
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title MP2 correlation effects upon the electronic and vibrational properties of polyyne
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