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- W2132255243 abstract "The ionization potentials (IP) of Si2 (X 3Σg-) to form the X 4Σg- and a2Πu states of Si2+ have been calculated at very high levels of ab initio molecular orbital theory (CCSD(T) with augmented correlation-consistent basis sets extrapolated to the complete basis set limit). The calculated value of the IP to form the X 4Σg- ground state of the ion is 7.913 eV as compared to an experimental value of 7.9206 eV. The a2Πu state is predicted to lie 0.52 eV above the X 4Σg- ground state of Si2+. The 1 3Δu, 2 3Δu, H 3Σu-, and K 3Σu- excited states of Si2, as well as the X 4Σg-, a2Πu, and 22Πu states of Si2+, have been calculated at the multireference configuration interaction level. The agreement of the calculated positions of the states with the known experimental values is quite good (better than 0.1 eV). The calculated wave functions for the excited states of Si2 show significant multireference character. This is especially true for the H state which has been used as an intermediate state in photoionization experiments. The multireference character of the H state readily allows the connection of this state to the ground X 4Σg- electronic state of Si2+ via a one electron photoionization process." @default.
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- W2132255243 date "2000-02-05" @default.
- W2132255243 modified "2023-09-27" @default.
- W2132255243 title "The Molecular Structure and Ionization Potential of Si<sub>2</sub>: The Role of the Excited States in the Photoionization of Si<sub>2</sub>" @default.
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- W2132255243 doi "https://doi.org/10.1021/jp992078b" @default.
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