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• W2115962131 endingPage "035004" @default.
• W2115962131 startingPage "035004" @default.
• W2115962131 abstract "Characteristic features of the positron-binding structure of some carbonyl and aldehyde species such as formaldehyde, acetaldehyde, acetone and propionaldehyde are discussed with the configuration interaction scheme of multi-component molecular orbital (MC_MO) calculations. This method can take the electron–positron correlation contribution into account through single electronic–single positronic excitation configurations. Our vertical positron affinity (PA) values of acetaldehyde and acetone with electronic 6-31 + +G(2df,2pd) and positronic [15s15p3d2f1g] basis sets are as 52 and 92 meV, which can be compared to the recent experimental values of 90 and 173 meV by Danielson et al (2010 Phys. Rev. Lett. 104 233201). For formaldehyde we have also found that the PA values are enhanced by including the local vibrational contribution from the vertical PA value of 15 meV to 17, 21 and 25 meV after averaging over the zeroth, first and second vibrational states, respectively, due to the anharmonicity of the potential." @default.
• W2115962131 created "2016-06-24" @default.
• W2115962131 creator A5010402298 @default.
• W2115962131 creator A5041604398 @default.
• W2115962131 creator A5083709724 @default.
• W2115962131 date "2012-03-02" @default.
• W2115962131 modified "2023-10-01" @default.
• W2115962131 title "Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches" @default.
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• W2115962131 doi "https://doi.org/10.1088/1367-2630/14/3/035004" @default.
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