Short-range stabilizing potential for computing energies and lifetimes of temporary anions with extrapolation methods.

摘要: The energy of a temporary anion can be computed by adding stabilizing potential to the molecular Hamiltonian, increasing stabilization until state is turned into bound state, and then further enough energies have been collected so that these extrapolated back vanishing stabilization. lifetime obtained from same data, but only if extrapolation done through analytic continuation momentum as function square root shifted parameter. This method known coupling constant, it requires—at least in principle—that bound-state input data are with short-range potential. In context molecules ab initio packages, long-range Coulomb potentials are, however, far more convenient used past some success, although error introduced long-rang nature potent...