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Issue 7, 2011
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Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach

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Abstract

Characteristic features of the positron binding structure of some nitrile (–CN functional group) species such as acetonitrile, cyanoacetylene, acrylonitrile, and propionitrile are discussed with the configuration interaction scheme of multi-component molecular orbital calculations. This method can take the electron–positron correlation contribution into account through single electronic–single positronic excitation configurations. Our PA value of acetonitrile with the electronic 6-31++G(2df,2pd) and positronic [15s15p3d2f1g] basis set is calculated as 4.96 mhartree, which agrees to within 25% with the recent experimental value of 6.6 mhartree by Danielson et al. [Phys. Rev. Lett., 2010, 104, 233201]. Our PA values of acrylonitrile and propionitrile (5.70 and 6.04 mhartree) are the largest among these species, which is consistent with the relatively large dipole moments of the latter two systems.

Graphical abstract: Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach

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Publication details

The article was received on 31 Aug 2010, accepted on 05 Nov 2010 and first published on 10 Dec 2010


Article type: Paper
DOI: 10.1039/C0CP01650K
Citation: Phys. Chem. Chem. Phys., 2011,13, 2701-2705
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    Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach

    M. Tachikawa, Y. Kita and R. J. Buenker, Phys. Chem. Chem. Phys., 2011, 13, 2701
    DOI: 10.1039/C0CP01650K

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