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- W1986403816 abstract "Large DZP AO basis multi-reference through singles and doubles CI (MRD-CI) calculations are reported for the lowest electronic states of the negative ions of the silicon atom and its hydride SiH and also for the corresponding neutral species. The energy differences between electronic states within a given ionic system are found to agree with known experimental data to within about 0.05 eV at the estimated full CI level of treatment. The corresponding electron affinity results are in similarly good agreement with experiment (maximal errors of 0.07-0.14 eV), so that the combination of a high quality AO basis including semi-diffuse p and d as well as f-type polarisation functions plus a large-scale multi-reference CI including full CI correction is demonstrated to provide a high degree of reliability for the computation of such quantities. Spectroscopic parameters for SiH- (including De values) and Franck-Condon factors for a series of electron detachment processes involving the lowest states of this ion and other neutral SiH species are also presented." @default.
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- W1986403816 date "1983-12-28" @default.
- W1986403816 modified "2023-10-09" @default.
- W1986403816 title "Ab initio MRD-CI calculation of the electron affinities of Si and SiH: study of three stable states of the respective negative ions" @default.
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- W1986403816 doi "https://doi.org/10.1088/0022-3700/16/24/008" @default.
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