Ab initio calculations of molecular resonant photoemission spectra

The transition matrix elements in a nonisotropic, polyatomic, potential were expanded using Auger and resonant photoemission spectroscopies. Molecular resonant photoemission (RPE) spectra was calculated using an ab initio method. The dipole matrix element-direct emission and the Hamiltonian matrix element was expanded between the resonant state and the autoionizing states-resonant emission for carrying out calculations. The resonant two-electron matrix elements were evaluated over the core-excited relaxed orbitals with the Auger electron orbital expanded on an augmented multicentered Gaussian basis set.