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Katsuhiko Koyanagi, Yukiumi Kita and Masanori Tachikawa Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states International Journal of Quantum Chemistry 113

Version of Record online: 7 APR 2012 | DOI: 10.1002/qua.24111

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To demonstrate the positron binding to nonpolar CX2 (X = O and S) molecules, this study theoretically analyzed the positron affinity (PA), which is the binding energy of a positron, with the multi-component molecular orbital method including the vibrational contributions from asymmetric stretching mode. Analyzing vibrational averaged PA values, it was found that (i) the vibrational averaged PA values become greater as the number of vibrational quantum number increases and (ii) CS2 molecule has a larger PA than CO2 molecule for all vibrational excited states.

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