Electronic Structure Calculations Sample Clauses

Electronic Structure Calculations. The ground state electronic configurations of BeO and BeO- are easily anticipated. BeO is a closed-shell ionic species with an experimentally verified X1+ ground state. The unpaired electron of BeO- resides in an orbital that is primarily of Be 2s character, giving rise to a X2+ ground state. Electronic structure calculations were performed on both the anion and neutral beryllium oxide molecules. This was done to assist in the assignment of the spectra, and to evaluate the suitability of the chosen electronic structure methods for treatment of this prototypical small molecular anion. For both beryllium and oxygen, the aug-cc-pwCVXZ (X = T, Q, 5) basis sets were employed, denoted by awCVXZ herein. A second set of diffuse functions was added to these basis sets in order to better describe the diffuse nature of the BeO- frontier orbitals. The exponents of the diffuse functions were determined from an even-tempered expansion of the two lowest exponent functions of the awCVXZ basis sets. The resulting basis sets are denoted d-awCVXZ in the following.
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