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- W1986949687 abstract "Rotational and vibrational constants in the ground states of the 22 electron negative ions AlO−, SiN−, CP− and BS− and their 14 electron analogs BO− and CN− have been calculated at the MP4SDQ level with two large Gaussian basis sets. Identical calculations have also been carried out on the well known isoelectronic neutral species and used to correct the ab initio values of re and ωe of the ions. Calculations of the heavy atom distances of HCP, HBS, HBO, and HCN were performed to provide additional calibrations for the bond lengths of CP−, BS−, BO−, and CN−, respectively. Singles and doubles CI have been used to obtain equilibrium dipole moments and electric field gradients, from which quadrupole coupling constants were derived. Dissociation energies with expected accuracies of at least 5 kcal mol−1 were calculated by MP4SDTQ for the negative ions and were used to derive electron affinities for the radical precursors. Proton affinities of the negative ions and H–AB dissociation energies of the triatomic species were calculated at the MP4SDQ level." @default.
- W1986949687 created "2016-06-24" @default.
- W1986949687 creator A5029596133 @default.
- W1986949687 creator A5070602346 @default.
- W1986949687 date "1989-06-15" @default.
- W1986949687 modified "2023-09-24" @default.
- W1986949687 title "Ground state spectroscopic and thermodynamic properties of AlO−, SiN−, CP−, BS−, BO−, and CN− from Mo/ller–Plesset perturbation theory" @default.
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- W1986949687 doi "https://doi.org/10.1063/1.456201" @default.
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