加拿大约克大学T. Kirchner团队发现了质子和氢分子高能碰撞中单电离的单中心和双中心效应。2025年3月6日出版的《物理评论A》杂志发表了这项最新研究成果。

在连续畸变波中，研究组用程函初始态模型评估了H⁺-H₂碰撞中单电离的双微分和总截面。单中心和双中心模型用于表示目标分子。在双中心模型中，初始轨道由Hartree-Fock（HF）或密度泛函方法表示，而喷射电子的连续波函数由基态组态导出的球平均模型势确定。

在H₂分子的单中心描述中，初始轨道和最终轨道都表示在相同的电势上。用靶HF描述评估的横截面通常与实验数据和可用的理论计算结果一致。根据分子的双中心描述，描述喷射电子在势场中运动的模型低估了反向发射角度下的电子产量。这些应用的不足与目标核对电子的散射有关，在基于分子单中心描述的计算中更现实地考虑了这一点。

附：英文原文

Title: One- and two-center effects in single ionization in high-energy collisions of protons and hydrogen molecules

Author: L. Gulyás, S. Egri, T. Kirchner

Issue&Volume: 2025/03/06

Abstract: Doubly differential and total cross sections for single ionization in H+H2 collisions are evaluated in the continuum distorted wave with eikonal initial state model. One- and two-center models are used to represent the target molecule. In the two-center model, the initial orbitals are represented by Hartree-Fock (HF) or density functional methods, while the continuum wave function of the ejected electron is determined on the spherically averaged model potential derived from the ground-state configuration. In the one-center description of the H2 molecule, both the initial and final orbitals are represented on the same potential. Cross sections evaluated with the HF description of the target are generally in good agreement with both experimental data and available theoretical calculations. Models describing the motion of the ejected electron in a potential field derived from a two-center description of the molecule underestimate the electron yield at backward emission angles. The inadequacy of these applications is related to the scattering of the electron by the target nucleus, which is more realistically considered in a calculation based on a one-center description of the molecule.

DOI: 10.1103/PhysRevA.111.032805

Source: https://journals.aps.org/pra/abstract/10.1103/PhysRevA.111.032805