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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure
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Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure

机译：脯氨酸正电子结合能力的水化作用：正电子连接诱导质子转移形成两性离子结构

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摘要

The positron binding abilities of proline and its hydrated clusters were theoretically studied using multicomponent molecular orbital (MC_MO) calculations. Low-lying equilibrium structures of the neutral proline.(H2O) (n = 0-2) clusters were systematically explored with the aid of global reaction route mapping code. The positron binding energies were then calculated for the equilibrium structures. We found that the zwitterionic forms generally displayed high positron binding energies owing to their highly polar nature. We also found that nonzwitterionic forms can exhibit high positron binding energies if the addition of water significantly increases the total electric dipole moment. These results demonstrate that the most stable positron-bound proline.(H2O)(n) (n = 1 and 2) structures are more stable than the most stable neutral structures, which implies that the attachment of a positron to a neutral hydrated proline cluster can induce structural changes if the positron-electron annihilation lifetime is sufficiently long relative to the time scale of nuclear motion. We also examined the influence of positron binding on the energy profiles of the proton transfer reactions from the nonzwitterionic form to the zwitterionic form.
机译：理论上使用多组分分子轨道（MC_MO）计算理论研究了脯氨酸及其水合簇的正电子结合能力。借助全局反应路线映射码系统地探索了中性脯氨酸的低位平衡结构。（H2O）（n = 0-2）群集。然后计算正电子结合能量以用于平衡结构。我们发现，由于其高度极性性质，两性离子形式通常显示出高正向的粘合能量。我们还发现，如果添加水显着增加了总电偶极力矩，则非过性因子可以表现出高正向的正向性能量。这些结果表明，最稳定的正电子结合的脯氨酸。（H 2 O）（n）（n = 1和2）结构比最稳定的中性结构更稳定，这意味着正电子向中性水合脯氨酸簇的附着如果正电子剥落寿命相对于核动作的时间尺度足够长，可以诱导结构改变。我们还研究了正电子结合对来自非二端形式的质子转移反应的能量谱的影响。

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