Electron-Atom and Electron-Molecule Resonances: Some Theoretical Approaches Using Complex Scaled Multiconfigurational Methods
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2018 Elsevier Inc. Electron atom/molecule resonances are temporary bound states in the continuum. We have developed and used some complex scaled multiconfigurational methods for the determination of resonance parameters for electronatom and electronmolecule systems including open-shell initial and/or final states and highly correlated (nondynamical correlation) atoms and molecules. In the first part of this chapter we present the theoretical background of complex scaling method to study for electronatom/molecule resonances. Then we discuss the complex scaled multiconfigurational self-consistent field (CMCSCF) method, the complex scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) method, the complex scaled multiconfigurational time-dependent HartreeFock (CMCTDHF) method, and a complex scaled multireference configuration interaction (CMR-CI) method. In the second part we discuss our results and compare them with other available theoretical methods and experimental data. CMCSTEP, CMCTDHF, and our CMR-CI all initially use a CMCSCF state. In real space the multiconfigurational spin-tensor electron propagator (MCSTEP) method gives very accurate and reliable ionization potentials and electron affinities. Similar good results for resonances are determined in complex space. We have developed and used CMCTDHF, a complex scaled version of the real space multiconfigurational time-dependent HartreeFock (MCTDHF) method to study the electronic excitation energies, transition moments, oscillator strengths, polarizabilities, and other linear response properties for atomic and molecular systems. We also have developed and used a CMR-CI, which employs the multireference orbitals and may be optimized with a CMCSCF state for the bound initial state and somewhat separates bound and continuum configurations.
