AI 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.
Article Abstract
We compute EOM-EA-CCSD and EOM-EA-CCSDT potential energy curves and one-electron properties of several anions at bond lengths close to where these states become unbound. We compare the anions of HCl and pyrrole, which are associated with s-wave scattering, with N and H, which correspond to resonances. For HCl and pyrrole, we observe, on inclusion of diffuse basis functions, a pronounced bending effect in the anionic potential energy curves near the crossing points with their corresponding neutral molecules. Additionally, we observe that the Dyson orbital and second moment of the electron density become extremely large in this region; for HCl, the size of the latter becomes 5 orders of magnitude larger over a range of 5 pm. This behaviour is not observed in H or N. Our work thus shows that bound state electronic-structure methods can distinguish between anions that turn into electronic resonances and those associated with s-wave scattering states.
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