论文标题
对数的评估：从原子到化学反应
Evaluation of the Bethe logarithm: from atom to chemical reaction
论文作者
论文摘要
开发了（非权威性的）BETHE对数的一般计算方案，开发了与小型多原子和多原子分子系统相关的领先量子量子电动力学校正（QED）的“常规”评估途径。该实现依赖于Schwartz的方法和Hylleraas功能的最小化。与电子激发态有关，考虑了一种投影技术，该技术可确保功能在整个参数（光子动量）范围内的正面确定性。使用此实现，对于两电子H $ _2 $和H $ _3^+$的选定电子状态，将BETHE对数分为相对精确度优于1：10 $^3 $，以及$ _2^+$和H+H+H $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $。目前的工作集中在势能表面局部最小值附近的核配置上，但是对于其他结构也可以重复计算。
A general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small polyatomic and polyelectronic molecular systems. The implementation relies on Schwartz' method and minimization of a Hylleraas functional. In relation with electronically excited states, a projection technique is considered, which ensures positive definiteness of the functional over the entire parameter (photon momentum) range. Using this implementation, the Bethe logarithm is converged to a relative precision better than 1:10$^3$ for selected electronic states of the two-electron H$_2$ and H$_3^+$, and the three-electron He$_2^+$ and H+H$_2$ molecular systems. The present work focuses at nuclear configurations near the local minimum of the potential energy surface, but the computations can be repeated also for other structures.
