Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation
Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation
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使用第一原理计算理论预测正电子与甲醛分子的结合
DOI：
10.1103/physreva.89.062711
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
and Masanori Tachikawa
中科院分区：
文献类型：
--
作者：
Yurika Yamada;Yukiumi Kita;and Masanori Tachikawa
用高精度的量子蒙特卡罗方法预测了甲醛分子平衡位置处的垂直正电子亲合能为+25（3）meV。应用非简谐振动分析，我们发现C = O伸缩模的振动激发，由于分子偶极矩沿着该模增加，使PA值急剧增加。我们的预测振动平均PA值在基本和泛音状态分别为31和36 meV，这有力地支持了正电子可以绑定到甲醛的结论。
The vertical positron affinity (PA) value at the equilibrium position of a formaldehyde molecule is predicted as +25(3) meV with the highly accurate quantum Monte Carlo method. Applying anharmonic vibrational analysis, we have found that the vibrational excitation of the C = O stretching mode drastically enhances the PA value, due to the increment of the molecular dipole moment along this mode. Our predictions of the vibrational averaged PA values at the fundamental and overtone states are 31 and 36 meV, respectively, which strongly supports the conclusion that a positron can bind to formaldehyde.