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Theoretical Study For Positron Binding and Annihilation of Alcohol Clusters

A Case Study for Positronic Methanol and Ethanol Dimers

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Abstract

We have investigated positron affinities and positron annihilation rates for hydrogen bonded methanol and ethanol dimers using the configuration interaction level of multicomponent molecular orbital method. We found that the methanol dimer and six lowest energy conformers of the ethanol dimer can have positronic bound states. Our regression analysis showed that both positron affinity and positron annihilation rate have correlations with the electrostatic properties of clusters. However, only a few conformers of the ethanol dimer stray away from the linear regression, and it suggests that more effective parameters may be needed to reproduce the positron binding ability for entire hydrogen bonded alcohol clusters. We also analyzed the temperature effect on the positron binding energy by the statistical average with respect to six conformations of the ethanol dimer, and found the average positron affinity sensitively changes at low temperature less than about 80 K.

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  1. Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama, 236-0027, Japan

    Masanori Tachikawa & Daisuke Yoshida

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  1. Masanori Tachikawa
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  2. Daisuke Yoshida
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Correspondence to Masanori Tachikawa.

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Tachikawa, M., Yoshida, D. Theoretical Study For Positron Binding and Annihilation of Alcohol Clusters. Few-Body Syst 62, 48 (2021). https://doi.org/10.1007/s00601-021-01636-x

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