期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 2, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5137792
关键词
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资金
- Research Unit Intermolecular and Interatomic Coulombic Decay [FOR 1789]
- Heidelberg Graduate School Mathematical and Computational Methods for the Sciences - German Research Foundation [GSC 220]
- training network COSINE-COmputational Spectroscopy In Natural sciences and Engineering [H2020-MSCA-ITN-2017]
- Russian Foundation for Basic Research [19-33-90213, 19-03-00947]
The third-order non-Dyson algebraic-diagrammatic construction approach to the electron propagator [IP-ADC(3)] is extended using the intermediate state representation (ISR) formalism, allowing the wave functions and properties of molecular states with detached electron to be studied. The second-order ISR equations [ISR(2)] for the one-particle (transition) density matrix have been derived and implemented in the Q-CHEM program. The approach is completely general and enables evaluation of arbitrary one-particle operators and interpretation of electron detachment processes in terms of density-based quantities. The IP-ADC(3)/ISR(2) equations were implemented for Sz-adapted intermediate states, allowing open-shell molecules to be studied using unrestricted Hartree-Fock references. As a first test for computations of ground state properties, dipole moments of various closed- and open-shell molecules have been computed by means of electron detachment from the corresponding anions. The results are in good agreement with experimental data. The potential of IP-ADC(3)/ISR(2) for the interpretation of photoelectron spectra is demonstrated for the galvinoxyl free radical.
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