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- W2068939799 abstract "Abstract High-quality ab initio theoretical methods have been employed to reinvestigate the infrared of the FHF − and FDF − molecular anions in light of the recent experimental v 3 (σ u + ) assignments of Kawaguchi and Hirota. SCF, CISD, and Davidson-corrected CISD (CIDVD) results were obtained for seven basis sets ranging in quality from double-zeta plus polarization (DZP) to triple-zeta plus triple polarization plus diffuse augmented by hydrogen d functions (TZ3P + R + d). Fundamental frequencies were determined using variational techniques and complete quartic force fields. As the level of theory is increased, unprecedented variations in v 3 (σ u + ) are observed. At the TZ3P + R + d CIDVD level, v (σ g + ) = 617, v 2 (π u ) = 1363, and v 3 (σ u + ) = 1427 cm −1 are predicted for FHF − and v 1 (σ g + ) = 620, v 2 (π u ) = 974, and v 3 (σ u + ) = 983 cm −1 for FDF − . These theoretical v 3 values are in significant disagreement with the 1848 cm −1 (FHF − ) and 1397 cm −1 (FDF − ) experimental v 3 assignments." @default.
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- W2068939799 date "1986-01-01" @default.
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- W2068939799 title "The infrared spectrum of the hydrogen bifluoride anion: unprecedented variation with level of theory" @default.
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- W2068939799 doi "https://doi.org/10.1016/0009-2614(86)87165-2" @default.
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