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- W1976965467 abstract "The 3Σ- and 1A‘ of HeHO+ and 2A‘‘ ground electronic states of HeHO2+ have been investigated using the all-electron coupled cluster single, double, and triple-excitation (CCSD(T)) method coupled with an augmented correlation-consistent polarized core valence triple-ζ basis set (aug-cc-pCVTZ). For the 3Σ- and 1A‘ states of HeHO+, the CCSD(T)/aug-cc-pCVTZ model yielded optimized geometrical parameters (rO-H, rO-He, θH-O-He) of (1.036 Å, 2.608 Å, 180°) and (1.150 Å, 1.009 Å, 94.7°) respectively, with the triplet state being more stable by 40.4 kcal mol-1. For the 2A‘‘ ground electronic state of HeHO2+, the optimized structural parameters were (1.247 Å, 1.158 Å, 101.3°) respectively. The calculated harmonic frequencies were real for all these states, and their magnitudes were sensitive to the incorporation of configuration interaction." @default.
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- W1976965467 date "1997-05-01" @default.
- W1976965467 modified "2023-09-23" @default.
- W1976965467 title "Theoretical Investigations of the Electronic Structure of HeHO<sup>+</sup> and HeHO<sup>2+</sup>" @default.
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- W1976965467 doi "https://doi.org/10.1021/jp963802i" @default.
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