Replication Data for: Cross sections for charge transfer in proton collisions with carbon dioxide molecules

<p>The work provides accurate values of the cross sections for the process of electron capture by protons in collisions with CO_2 molecules collision energies between 100 eV/u and 50 keV/u. This reaction occurs in the interaction of solar wind with planetary atmospheres. The calculation employs a semiclassical method with an expansion in terms of ab initio functions of the ion HCO_2^+, calculated along the ion trajectories. The cross sections have been averaged over the relative orientation of the target molecule and the ion trajectory to allow comparison with experimental data and the application in other fields. Excellent agreement is found between the calculated cross sections and the available experimental data.</p>
<p>Methodology:</p>
<p>The calculation employs the semi classical approximation with straight-line trajectories. The target nuclei remain in their equilibrium positions (Franck-Condon approximation). To describe the electronic motion a molecular expansion is employed in terms of the electronic wave functions of the HCO_2^+ ion.</p>
<p> Description of the dataset:</p>
<ul>
<li>The first column [E (keV/u)] is the collision energy in keV/u.</li>
<li>The second column (xs1) is the partial cross section in Angstrom^2 for the formation of the electronic ground state (X^2\Pi_g) of the CO_2^+ ion in the electron capture process. </li>
<li>The third column (xs2) is the partial oross section for the formation of the first excited electronic state (A^2\Pi_u) of the CO_2+ ion. </li>
<li>The fourth column (xst) is the total electron capture cross section, obtained as the sum of the partial cross sections xs1 and xs2.</li>
<ul>

本研究给出了质子与二氧化碳(CO₂)分子在100 eV/u至50 keV/u碰撞能量范围内发生电子俘获过程的精确截面数值。该反应发生于太阳风与行星大气的相互作用过程中。计算采用半经典方法，基于沿离子轨迹计算得到的HCO₂⁺离子的从头算(ab initio)波函数进行展开。随后针对靶分子与离子轨迹的相对取向对截面进行平均，以方便与实验数据对比，并可推广至其他领域的应用。计算得到的截面与已公开的实验数据吻合极佳。

研究方法：
本计算采用直线轨迹半经典近似。靶核保持在平衡位置（弗兰克-康登近似(Franck-Condon approximation)）。为描述电子运动，采用基于HCO₂⁺离子电子波函数的分子展开方案。

数据集说明：
1. 第一列[E (keV/u)]：以keV/u为单位的碰撞能量。
2. 第二列(xs1)：电子俘获过程中生成CO₂⁺离子电子基态(X²Π_g)的分截面，单位为埃平方(Ų)。
3. 第三列(xs2)：生成CO₂⁺离子第一电子激发态(A²Π_u)的分截面。
4. 第四列(xst)：总电子俘获截面，由分截面xs1与xs2求和得到。