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Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of
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10.1063/1.2933284
/content/aip/journal/jcp/128/21/10.1063/1.2933284
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/21/10.1063/1.2933284

Figures

Image of FIG. 1.
FIG. 1.

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).

Image of FIG. 2.
FIG. 2.

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.

Tables

Generic image for table
Table I.

Energies (in ) of vibrational states of relative to the (000) state.

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Table II.

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).

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Table III.

Vibrationally averaged H–F bond lengths (in Å) of .

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Table IV.

Frequencies (in ) of the stretching vibrations of obtained by VCI and adiabatic approximation.

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Table V.

The bond dissociation energy (in kcal/mol) of (into FH and ).

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Table VI.

Basis-set dependence of and (in Hz) of computed by EOM-CCSD.

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Table VII.

Zero-point vibrationally averaged and (in Hz) of (and the corresponding vibrational corrections in parentheses).

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Table VIII.

The experimental and theoretical , , , and (in Hz) of .

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Table IX.

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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/content/aip/journal/jcp/128/21/10.1063/1.2933284
2008-06-03
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/21/10.1063/1.2933284
10.1063/1.2933284
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