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• W2092911279 startingPage "2701" @default.
• W2092911279 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." @default.
• W2092911279 created "2016-06-24" @default.
• W2092911279 creator A5010402298 @default.
• W2092911279 creator A5041604398 @default.
• W2092911279 creator A5083709724 @default.
• W2092911279 date "2011-01-01" @default.
• W2092911279 modified "2023-09-30" @default.
• W2092911279 title "Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach" @default.
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• W2092911279 doi "https://doi.org/10.1039/c0cp01650k" @default.
• W2092911279 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21152578" @default.
• W2092911279 hasPublicationYear "2011" @default.
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