Quantum chemistry core ionization

Abstract In this chapter I demonstrate a series of examples showing the importance of relativistic quantum chemistry to the proper description of variety of molecular and atomic properties including valence and core ionization potentials, electron affinities, chemical reactions, dissociation energies, spectroscopic parameters and other properties. An overview of basic principles of the relativistic quantum chemistry and the reduction of relativistic quantum chemistry to two-component form is also presented. I discuss the transition of the four-component Dirac theory to the infinite-order two-component (lOTC) formalism through the unitary transformation which decouples exactly the Hamiltonian. 

Configuration Interaction Core-Valence Correlation Effects Dynamic Properties Electron-Molecule Scattering Electronic Wavefunctions Analysis Green s Function Ionization Potentials in Semiempirical MO Theory M0l-ler-Plesset Perturbation Theory Pseudospectral Methods in Ab Initio Quantum Chemistry Spectroscopy Computational Methods Time Correlation Functions. 

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