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N3+离子与基态He原子碰撞过程在天体物理、星际空间和实验室等离子体环境中具有重要研究意义. 本文采用从头算的多参考单双激发组态相互作用方法精确计算了[NHe]3+碰撞体系的分子结构参数, 包括势能曲线和耦合矩阵元等. 基于计算得到的结构参数, 采用全量子分子轨道强耦合方法开展了低能N3+离子与He原子碰撞电荷转移过程研究, 获得了能量在3.16 × 10–3 eV—24 keV(即2.25 × 10–4 eV/u—1.73 keV/u)范围内的总单电荷、双电荷转移截面和态选择截面. 在计算中考虑了电荷平动因子、高角动量态对碰撞过程的影响, 发现高角动量态对电荷转移截面具有显著影响. 与现有实验和理论结果相比, 当前计算的单电荷和双电荷转移截面与实验测量值更为接近. 相较于Liu等(2011 Phys. Rev. A 84 042706)未考虑高角动量态的研究, 当碰撞能量大于10 eV/u时, 其总单电荷转移截面约高出当前计算值2—3倍, 表明高角动量态对电荷转移过程具有显著影响. 同时研究表明单电荷转移截面远大于双电荷转移截面, 在碰撞电荷转移过程中占据主导地位. 本文数据集可在
https://doi.org/10.57760/sciencedb.j00213.00165 中访问获取.The collision process between N3+ ions and He atoms is of great significance in astrophysics, interstellar space and laboratory plasma environment. The single- and double-charge transfer processes for the collisions of N3+ with He atoms are studied by using the quantum-mechanical molecular-orbital close-coupling (QMOCC) method. The ab initio multireference single- and double-excitation configuration interaction (MRD-CI) methods are employed to obtain the adiabatic potentials and the radial and rotational coupling matrix elements that are required in the QMOCC calculation. In the present QMOCC calculations, 10 1Σ states, 8 1Π states and 4 1Δ states are considered, and total single- and double-charge transfer cross sections and state selection cross sections are calculated in an energy region from 3.16 × 10–3 eV–24 keV (i.e., 2.25 × 10–4 eV/u–1.73 keV/u). Comparison of our results with the previous theoretical and experimental results shows that our results agree well with the experimental values for the total double-charge transfer (DCT) cross sections. For the total single-charge transfer (SCT) cross sections, our QMOCC results are slightly higher than the experimental results in an energy region of 0.2–11 eV/u. When the energy is higher than 11 eV/u, the present QMOCC results are in good agreement with the experimental results. The total SCT cross section is significantly larger than the total DCT cross section, so SCT process is a dominant reaction process. For the SCT process, it can be observed that the charge transfer to N2+(2s2p2 2D) and N2+(2s22p 2Po) is very important. It should be noted that although we and Liu et al. [Phys. Rev. A 84, 042706, (2011)] both used the QMOCC method to study the charge transfer cross section, our calculation results are still significantly different from their calculation results. It is due to the fact that Liu et al.’s calculations only considered 10 1Σ states and 8 1Π states, and ignored the effect of 1Δ states. The datasets presented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00213.00165 .
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Keywords:
- charge transfer /
- cross sections /
- high angular momentum states
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图 1 NHe3+碰撞体系单重态的绝热势能曲线
Fig. 1. Adiabatic potential curves of the singlet of NHe3+ collision system.
图 2 NHe3+碰撞体系单重态相邻两1Σ态间的径向耦合矩阵元
Fig. 2. Radial coupling matrix elements between the adjacent 1Σ states for NHe3+ collision system.
图 3 NHe3+碰撞体系单重态相邻两1Π态间的径向耦合矩阵元
Fig. 3. Radial coupling matrix elements between the adjacent 1Π states for NHe3+ collision system.
图 4 NHe3+碰撞体系单重态相邻两1Δ态间的径向耦合矩阵元
Fig. 4. Radial coupling matrix elements between the adjacent 1Δ states for NHe3+ collision system.
图 5 NHe3+碰撞体系单重态部分重要的转动耦合矩阵元
Fig. 5. Some important singlet rotational coupling matrix elements for NHe3+ collision system.
图 6 N3+离子与基态He原子碰撞总的单、双电荷转移截面
Fig. 6. Total single and double charge transfer cross sections in N3+-He collisions.
图 7 N3+离子与基态He原子碰撞电荷转移形成N+离子的态选择截面
Fig. 7. State selective cross sections for charge transfer to N+ ion in N3+-He collisions.
图 8 N3+离子与基态He原子碰撞电荷转移形成N2+离子的态选择截面
Fig. 8. State selective cross sections for charge transfer to N2+ ion in N3+-He collisions.
表 1 NHe3+单重态渐近区各能级与NIST表[21]中结果的对比.
Table 1. Compared the energy levels in the asymptotic region of the singlet state of NHe3+ with the results in NIST[21].
渐进原子态 分子态 Energy/eV MRD-CI NIST[21] Errors N2+( 2s22p 2Po)+He+(1s) 11Σ, 11Π 0.0000 0.0000 0.0000 N2+( 2s 2p2 2D)+He+(1s) 21Σ, 11Δ, 21Π 12.5087 12.5254 0.0167 N2+( 2s2p2 2P)+He+(1s) 31Π 18.0958 18.0863 0.0095 N2+(2s2p2 2S)+He+(1s) 31Σ 16.2564 16.2425 0.0139 N3+(2s2 1S)+He(1s2) 41Σ 22.8803 22.8579 0.0224 N2+((2p3 2Do)+He+(1s) 41Π, 21Δ 25.1239 25.1780 0.0541 N+(2s22p2 1D)+He2+ 51Σ, 51Π, 31Δ 26.7503 26.7150 0.0353 N2+(2s23s 2S)+He+(1s) 61Σ 27.4341 37.4380 0.0039 N2+(2p3 2Po)+He+(1s) 71Σ, 61Π 28.5454 28.5665 0.0211 N+(2s22p2 1S)+He2+ 81Σ 28.9204 28.8690 0.0514 N2+(2s23p 2Po)+He+(1s) 91Σ, 71Π 30.4405 30.4586 0.0181 N2+(2s23d 2D)+He+(1s) 101Σ, 81Π, 41Δ 33.1233 33.1333 0.0100 N2+(2s2p3s 2Po)+He+(1s) 111Σ, 91Π 36.8428 36.8421 0.0007 N2+(2s2p3p 2P)+He+(1s) 101Π 38.2795 38.3274 0.0479 
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