Low-energy electron elastic scattering of <inline-formula><tex-math id="M2">\begin{document}$ {\mathbf{C}}_{4}^{-} $\end{document}</tex-math></inline-formula> anions: Resonance states and conformers

Li Jiong-Yuan; Meng Ju; Wang Ke-Dong

doi:10.7498/aps.73.20241377

Abstract

This paper reports low-energy electron scattering with $ {{\mathrm{C}}}_{4}^{-} $ anions by using the ab initio R -matrix method in the single state close-coupling (CC) model and the fixed-nuclei approximation. We predict the elastic integral scattering cross sections (ICSs) of four conformers of $ {{\mathrm{C}}}_{4}^{-} $ ions in an energy range of 0 < E ≤12 eV and discuss the effects of configuration changes on resonance position and width. Additionally, the theoretical results and experimental data are compared and analyzed. The results indicate that the 8.8 eV resonance peak observed in experiment is mainly derived from the $ {{{\Sigma }}}_{{\mathrm{u}}}^{+} $ and $ {{{\Sigma }}}_{{\mathrm{u}}}^{-} $ resonances of the conformer A and the A₂ resonance of the conformer C. The scattering cross-section reveals that the conformer A has five resonant states, and the conformer B has three resonances, while C and D each have four resonances. Finally, we use the Boltzmann distribution to calculate the populations of different conformers at different temperatures, and simulate the low-energy electron elastic integrated scattering cross-section at room temperature, which is in good agreement with available experimental results. We also find a shape resonance with a width of 0.20 eV at 3.3 eV in our total cross sections, which is not detected in the existing experimental results. This provides new opportunities for measurement.

Keywords:

electron scattering /
conformers of $ {{\mathrm{C}}}_{4}^{-} $ ions /
R-matrix method /
resonance /
cross section

Authors and contacts

Corresponding author: Wang Ke-Dong, wangkd@htu.cn

Funds: Project supported by the Excellent Youth Science Fund of Henan Province, China (Grant No. 212300410054).

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	中心键长/Å	两边键长/Å
Our	1.333	1.270
Padllec et al.^[13]	1.343	1.277
Watts et al.^[20]	1.343	1.283

DownLoad: CSV

State	Position/eV	Width/eV
$ {{{\Sigma }}}_{{\mathrm{g}}}^{+}/ $A_g	3.3	0.20
$ {{{\Sigma }}}_{{\mathrm{u}}}^{+}/ $B_1u	8.8	0.75
$ {{{\Sigma }}}_{{\mathrm{u}}}^{-}/ $A_u	9.1	1.99
$ {{{\Pi }}}_{{\mathrm{u}}}/ $B_2u+B_3u	10.1	0.15
$ {{{\Pi }}}_{{\mathrm{g}}}/ $B_2g+B_3g	10.4	0.15

DownLoad: CSV

State	Position/eV	Width/eV
$ {{{\Sigma }}}_{{\mathrm{g}}}^{+}/ $A_g	2.1	0.23
$ {{{\Pi }}}_{{\mathrm{u}}}/ $B_2u+B_3u	9.6	2.2
$ {{{\Pi }}}_{{\mathrm{g}}}/ $B_2g+B_3g	10.1	0.14

DownLoad: CSV

State	Position/eV	Width/eV
A₁	4.7	0.42
A₂	8.6	1.36
B₂	10.6	3.23
A₁	11.0	0.56

DownLoad: CSV

State	Position/eV	Width/eV
B_1g	5.76	0.47
A_g	6.0	0.14
A_g	9.2	5.20
B_1u	11.0	1.80

DownLoad: CSV

异构体	温度T /K
异构体	100	200	298.15	400	800	1500	3000	10000
A	99.43	89.00	74.15	62.50	42.79	33.93	29.27	26.24
B	0.38	5.51	11.47	15.55	21.34	23.41	24.31	24.82
C	0.11	2.92	7.49	11.32	18.21	21.51	23.31	24.50
D	0.08	2.58	6.89	10.63	17.65	21.15	23.11	24.44

DownLoad: CSV

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Vol. 73, Issue 24 - 2024-12-20

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