We report elastic cross sections for low-energy electron scattering with formamide-(H_(2)O)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...We report elastic cross sections for low-energy electron scattering with formamide-(H_(2)O)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-H_(2)O and six structures of formamide-(H_(2)O)_(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 theπ*andσ*resonances of formamide.The scattering result for complexes shows that the position ofπ*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 ofπ*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.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.U1504109 and 11604085)the Program for Science and Technology Innovation Talents in the Universities of Henan Province,China(Grant No.19HASTIT018)。
文摘We report elastic cross sections for low-energy electron scattering with formamide-(H_(2)O)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-H_(2)O and six structures of formamide-(H_(2)O)_(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 theπ*andσ*resonances of formamide.The scattering result for complexes shows that the position ofπ*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 ofπ*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.
