Ab Initio Electron Propagator Calculations on Molecular Anions

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J. Vincent Ortiz is funded by a grant from the Theoretical and Computational Chemistry program to perform ab initio electron propagator calculations on molecular anions. Ortiz will make a number of methodological and algorithmic improvements in the P3 self-energy approximation including the development of a paralellized version of the algorithm. Extensions of the electron propagator theory to the treatment electron affinities, shake-ups in photoelectron spectra, core ionization energies, and Auger spectra will also be pursued. In an effort to provide links to other quantum mechanical approaches to electronic structure theory, Ortiz will also develop interpretive tools such as the extraction of effective Hamiltonians, and an interpretation of ground state correlation energies based on electron density and local correlation potential. Applications include: 1) an examination of possible dipole-bound and valence-bound states of water-uracil anionic complex to explain photoelectron spectra and charge exchange collisions with highly excited atoms in Rydberg states; 2) a study of the ionic abundance behavior and thermochemistry of metal carbide anions; and 3) a prediction of the photoelectron spectra, structures and energetic properties of double Rydberg anions.Development of theoretical methods such as those proposed by Ortiz will help researchers in all fields to perform accurate calculations of the molecular and ionic properties of technologically important molecular species.