Scattering of electrons with formyl radical

作者：Yadav Hitesh; Vinodkumar Minaxi^*; Limbachiya Chetan; Vinodkumar P C

来源：Molecular Physics, 2017, 115(8): 952-961.

DOI：10.1080/00268976.2017.1293306

• Electron scattering
• low-lying excited states
• total scattering cross sections (TCS)
• rate coefficients

A detailed theoretical study is carried out for electron interactions with formyl radical (HCO) with incident energies ranging from 0.01 to 5000 eV. This wide range of energy has allowed us to investigate a variety of processes and report data on vertical electronic excitation energies, dissociative electron attachment (DEA) and total cross-section along with scattering rate coefficients. We observed Ramsaur-Townsend minimum at 0.59 and 0.74 eV using DZP and cc-pDVZ basis sets, respectively. HCO has large number of low-lying excited states and the present study finds an overall good agreement with earlier reported data. In order to compute total cross-section, we have employed ab initio R-matrix method (0.01 to similar to 20 eV) and the spherical complex optical potential method (similar to 10 to 5000 eV) employing static-exchange plus polarisation potential. The R-matrix calculations are performed using a close coupling method with the aid of 21 target states, 1191 configuration state functions and 195 channels. The DEA cross-sections of fragmentation of H-, excitation cross-sections and scattering rate coefficients are reported for the first time. Total cross section presented here will provide a reference data set over an extensive impact energy range.
[GRAPHICS]
.

• 出版日期2017