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- W2075524897 abstract "Electron propagator calculations on the vertical and adiabatic ionization energies of BS−2 yield structural information on ground and excited states of BS2. Analytical gradient techniques for BS2 geometry optimizations and renormalized self-energies for the evaluation of vertical ionization energies are employed. The calculated adiabatic electron affinity of BS2 is 3.63 eV. Geometry optimizations and force constant calculations arrive at D∞h structures for all states. Harmonic vibrational frequencies are in reasonable agreement with experimental spectra. Adiabatic excitation energies of BS2 are inferred from the anion's adiabatic ionization energies. Potential and electric field expectation values of the Feynman-Dyson amplitudes provide a one-electron picture of how removal of an electron leads to bond length changes." @default.
- W2075524897 created "2016-06-24" @default.
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- W2075524897 date "1993-11-01" @default.
- W2075524897 modified "2023-09-25" @default.
- W2075524897 title "Electron propagator theory of BS2 and BS−2 electronic structure" @default.
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- W2075524897 doi "https://doi.org/10.1016/0009-2614(93)85668-e" @default.
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