Publications by authors named "Robin E Moorby"
Phys Chem Chem Phys
February 2024
Article Synopsis
- The study computes potential energy curves and one-electron properties for various anions near their unbound states using EOM-EA-CCSD and EOM-EA-CCSDT methods.
- It compares anions from HCl and pyrrole (s-wave scattering) with H and N (resonances), revealing significant bending effects in the potential energy curves for the former when diffuse basis functions are included.
- The results indicate that traditional electronic-structure methods can effectively differentiate between anions that evolve into electronic resonances versus those related to s-wave scattering states.
