Potential energy curve of the X²Sigma_u⁺resonance state of F₂^-computed by CAP/CI

Abstract

Calculations of resonance energies and widths of the X 2u+ state of F2- were carried out. Configuration interaction was used to solve the Schrödinger equation for a molecular electronic Hamiltonian augmented by a complex absorbing potential (CAP/CI). Several technical aspects of this method are briefly discussed. The crossing point of the anionic curve of this state with the ground state of F2 is determined as the point where the resonance width vanishes. Based on this, the electron affinity of atomic fluorine is reproduced with satisfactory precision. Finally, our results are compared to those of several preceding studies and an outlook to further continuation of this project is given.

An efficient combination of computational techniques for investigating electronic resonance states in molecules

“…For example, Sommerfeld 63 We studied electronic decay in valence-ionized clusters. 26,29,30,64 None of these applications made use of the effective combination of computational techniques that is proposed here with the aim of improving the performance of CAP/CI.…”

Clear Experimental Evidence forp-Wave Attachment-Threshold Behavior in Electron Attachment to Chlorine Molecules

“…In future work it would be of interest, also in connection with recent high level calculations of the lowest F ÿ 2 resonance state [14], to restudy the threshold behavior of electron attachment to F 2 molecules at meV energy width in order to clarify the existing discrepancy [19] between theory [17,18] and experiment [22]. This work has been supported by the Deutsche Forschungsgemeinschaft through Forschergruppe Niederenergetische Elektronenstreuprozesse and by the Zentrum für Lasermesstechnik und Diagnostik at Universität Kaiserslautern.…”

“…Their neutral ground state has 1 g symmetry [13]. The symmetry of the lowest anion states is 2 u , 2 3=2;1=2g , 2 3=2;1=2u , and 2 g with general agreement that the ground anion state possesses 2 u symmetry [13][14][15][16], as illustrated for the case of Cl 2 in Fig. 1.…”

Feed‐control development for succinic acid production with Anaerobiospirillum succiniciproducens

“…The aim of this study is to see the effect of electron correlations on F 2 scattering. There are several theoretical studies41–45 on electron‐F 2 scattering. As the potential energy curves of the neutral ground state and the ionic ground state exhibit curve crossing.…”