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- W2902492850 abstract "The annihilation spectrum for positron scattering by the amino acid proline was calculated using local complex potential theory combined with the time-dependent quantum wave packet method. Two nuclear degrees of freedom associated with the motion of the carboxyl group proton were considered in the dynamics. The positronic potential energy surface and positron–electron contact densities were calculated using ab initio multi-component molecular orbital theory. The calculated annihilation spectrum contained several vibrational resonance peaks, which allowed the positron binding energies to be estimated. We also observed a resonance with a very small contribution of zwitterionic proline via proton transfer." @default.
- W2902492850 created "2018-12-11" @default.
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- W2902492850 date "2019-01-01" @default.
- W2902492850 modified "2023-09-25" @default.
- W2902492850 title "Quantum dynamics calculation of the annihilation spectrum for positron–proline scattering" @default.
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- W2902492850 doi "https://doi.org/10.1016/j.comptc.2018.11.013" @default.
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