The dashed curve (bare potential) is a one-dimensional slice of the multiresolution PES along at . The solid curves are the effective potentials along corresponding to the and 1 states. At a value of , these effective potentials are the sum of bare potential energy and the energies of and 1 vibrational states, respectively, of a one-dimensional slice of the multiresolution PES along at (not shown).
The EOM-CCSD/aug-cc-pVTZ-su values of (the lined crosses) and (the lined circles) of plotted as a function of , , or . The experimental values of (the unlined crosses) and (the unlined circles) of are plotted at the or values of corresponding to the experimental structures.
Energies (in ) of vibrational states of relative to the (000) state.
Anharmonic vibrational frequencies (in ) of obtained with VCI and the multiresolution PES truncated after one-, two-, and three-mode coupling terms (1MR, 2MR, and 3MR, respectively).
Vibrationally averaged H–F bond lengths (in Å) of .
Frequencies (in ) of the stretching vibrations of obtained by VCI and adiabatic approximation.
The bond dissociation energy (in kcal/mol) of (into FH and ).
Basis-set dependence of and (in Hz) of computed by EOM-CCSD.
Zero-point vibrationally averaged and (in Hz) of (and the corresponding vibrational corrections in parentheses).
The experimental and theoretical , , , and (in Hz) of .
The breakdown (in Hz) of the vibrational contributions in , and of obtained with the values of EOM-CCSD/d-aug-cc-pVTZ-su. The normal coordinates , , and correspond to the symmetric stretching, bending, and antisymmetric stretching modes, respectively.
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