Conversion of bound states to resonances with changing internuclear distance in molecular anions

摘要

The complex selfhyphen;consistent field (CSCF) method has been used to compute the complex potentialhyphen;energy curves of the lowest2Sgr;+uautodetaching resonance state of Fminus;2and the2Pgr;gresonance state of Nminus;2. The calculated width of the2Pgr;gresonance of Nminus;2as a function of internuclear distance is in excellent agreement with the results of previous calculations by other methods. The SCF energies of the anion and the neutral molecule in these examples cross at an internuclear distance different from that at which the SCF energy of the anion becomes complex. We find this to be a general feature of the SCF description of shape resonance states. Correlation effects appear to be of critical importance in determining the behavior of the resonance states in the crossing region.