Elastic electron scattering with formamide-(H2O)n complexes (n=1, 2): Influence of microsolvation on the π* and σ* resonances

doi:10.1088/1674-1056/abf7a8

中国物理B ›› 2021, Vol. 30 ›› Issue (12): 123401-123401.doi: 10.1088/1674-1056/abf7a8

Elastic electron scattering with formamide-(H₂O)_n complexes (n=1, 2): Influence of microsolvation on the π^* and σ^* resonances

Kedong Wang(王克栋)^†, Yan Wang(王言), Jie Liu(刘洁), Yiwen Wang(王怡文), and Haoxing Zhang(张浩兴)

School of Physics, Henan Normal University, Xinxiang 453007, China

收稿日期:2021-02-18 修回日期:2021-04-12 接受日期:2021-04-14 出版日期:2021-11-15 发布日期:2021-11-15
通讯作者: Kedong Wang E-mail:wangkd@htu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1504109 and 11604085) and the Program for Science and Technology Innovation Talents in the Universities of Henan Province, China (Grant No. 19HASTIT018).

Elastic electron scattering with formamide-(H₂O)_n complexes (n=1, 2): Influence of microsolvation on the π^* and σ^* resonances

Kedong Wang(王克栋)^†, Yan Wang(王言), Jie Liu(刘洁), Yiwen Wang(王怡文), and Haoxing Zhang(张浩兴)

School of Physics, Henan Normal University, Xinxiang 453007, China

Received:2021-02-18 Revised:2021-04-12 Accepted:2021-04-14 Online:2021-11-15 Published:2021-11-15
Contact: Kedong Wang E-mail:wangkd@htu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1504109 and 11604085) and the Program for Science and Technology Innovation Talents in the Universities of Henan Province, China (Grant No. 19HASTIT018).

摘要/Abstract

摘要： We report elastic cross sections for low-energy electron scattering with formamide-(H₂O)_n complexes (n=1, 2) in the energy region of 0.01-8 eV. The scattering calculations are performed using the R-matrix method in the static-exchange (SE) approximation. We consider three structures of formamide-H₂O and six structures of formamide-(H₂O)₂ in the present work. Our purpose is to investigate effects of water molecules hydrogen-bonding to formamide. We focus on the influence of microsolvation on the π^* and σ^* resonances of formamide. The scattering result for complexes shows that the position of π^* resonance appears at lower or higher energies in the cluster than in the isolated formamide depending on the complex structure and the water role in the hydrogen bonding. We explain this behavior according to the net charge of the solute. It is found that the microsolvation environment has a substantial effect on the width of π^* resonance. Our results indicate that surrounding water molecules may affect the lifetime of the resonances, and hence the process is driven by the anion state, such as the dissociative electron attachment.

关键词: electron scattering, elastic cross section, hydrogen-bonding, shape resonance

Abstract: We report elastic cross sections for low-energy electron scattering with formamide-(H₂O)_n complexes (n=1, 2) in the energy region of 0.01-8 eV. The scattering calculations are performed using the R-matrix method in the static-exchange (SE) approximation. We consider three structures of formamide-H₂O and six structures of formamide-(H₂O)₂ in the present work. Our purpose is to investigate effects of water molecules hydrogen-bonding to formamide. We focus on the influence of microsolvation on the π^* and σ^* resonances of formamide. The scattering result for complexes shows that the position of π^* resonance appears at lower or higher energies in the cluster than in the isolated formamide depending on the complex structure and the water role in the hydrogen bonding. We explain this behavior according to the net charge of the solute. It is found that the microsolvation environment has a substantial effect on the width of π^* resonance. Our results indicate that surrounding water molecules may affect the lifetime of the resonances, and hence the process is driven by the anion state, such as the dissociative electron attachment.

Key words: electron scattering, elastic cross section, hydrogen-bonding, shape resonance

中图分类号: (Elastic scattering)

34.80.Bm

34.80.Ht (Dissociation and dissociative attachment)

Kedong Wang(王克栋), Yan Wang(王言), Jie Liu(刘洁), Yiwen Wang(王怡文), and Haoxing Zhang(张浩兴). Elastic electron scattering with formamide-(H₂O)_n complexes (n=1, 2): Influence of microsolvation on the π^* and σ^* resonances[J]. 中国物理B, 2021, 30(12): 123401-123401.

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Elastic electron scattering with formamide-(H₂O)_n complexes (n=1, 2): Influence of microsolvation on the π^* and σ^* resonances

Elastic electron scattering with formamide-(H₂O)_n complexes (n=1, 2): Influence of microsolvation on the π^* and σ^* resonances

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