Dora, A; Tennyson, J; (2019) Electron Collisions with CO Molecule: An R-Matrix Study Using a Large Basis Set. In: Quantum Collisions and Confinement of Atomic and Molecular Species, and Photons. (pp. pp. 48-59). Springer: Cham, Switzerland.

Preview

Text final.pdf - Accepted Version Download (287kB) | Preview

Abstract

Fixed-nuclei R -matrix calculations are performed at the equilibrium geometry of carbon monoxide using the very large cc-pV6Z Gaussian basis set. Results from a close-coupling model involving 27 low-lying target states indicate the presence of three2Σ+ resonances at 10.1 eV (width 0.1 eV), 10.38 eV (0.0005 eV), and 11.15 eV (0.005 eV), a2Δ resonance at 13.3 eV (0.1 eV) and two2Π resonances at 1.9 eV (1.3 eV) and 12.8 eV (0.1 eV). These new results are in very good agreement with many experimental studies but in contrast to a previous calculation using a smaller cc-pVTZ basis set where we found only one2Σ+ resonances at 12.9 eV. This is the first time that any theoretical study has reported these high lying2Σ+ resonances in agreement to experiment and reported detection of a2Δ resonance. Total, elastic and electronic excitation cross sections of CO by electron impact are also presented.

Download activity - last month

Export as CSVXMLJSON

Download activity - last 12 months

Export as JSONCSVXML

Downloads by country - last 12 months

Export as JSONCSVXML

Archive Staff Only

View Item