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A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
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10.1063/1.2790019
/content/aip/journal/jcp/127/15/10.1063/1.2790019
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2790019

Figures

Image of FIG. 1.
FIG. 1.

(a) Formic acid molecule, (b) linear dimer, (c) cyclic dimer, and crystal structure viewed along the [001], [010], and [100] directions.

Image of FIG. 2.
FIG. 2.

Differences GTO-PW between CRYSTAL06 and CPMD normal mode frequencies of the free formic acid molecule. Differences are shown for the (dashed bars), (filled bars), and (empty bars) basis set combinations.

Image of FIG. 3.
FIG. 3.

Differences GTO-PW between CRYSTAL06 and CPMD normal mode frequencies of the formic acid linear dimer. Differences are shown for the (dashed bars), (filled bars), and (empty bars) basis set combinations.

Image of FIG. 4.
FIG. 4.

Differences GTO-PW between CRYSTAL06 and CPMD normal mode frequencies of the formic acid cyclic dimer. Differences are shown for the (dashed bars), (filled bars), and (empty bars) basis set combinations.

Image of FIG. 5.
FIG. 5.

Formic acid crystal structures resulting from GTO calculations employing six -points (left panel) or the -point only (right panel).

Image of FIG. 6.
FIG. 6.

Interchain interaction energy (kJ∕mol) vs cell parameter a for the formic acid crystal. The pointer shows the value of cell parameter a obtained from neutron diffraction experiments (Ref. 49).

Image of FIG. 7.
FIG. 7.

Comparison between PW and GTO binding energies per molecule for the formic acid crystal.

Tables

Generic image for table
Table I.

Bond distances for the formic acid dimers (in Å).

Generic image for table
Table II.

Binding energies for linear and cyclic formic acid dimers (kJ∕mol) as a function of the adopted density functional and basis set quality. Data in parentheses are corrected for the BSSE.

Generic image for table
Table III.

Root mean square deviation (and maximum deviation) between GTO and PW harmonic frequencies for the formic acid molecule, linear and cyclic dimers, and the molecular crystal. Data are in .

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Table IV.

Root mean square deviation (and maximum deviation) between harmonic frequencies computed with (i) , , and the reference TZP GTO case; and (ii) 70 and and the reference PW case (data are in ).

Generic image for table
Table V.

Optimized formic acid crystal unit cell parameters (computed using six -points) compared to experimental data (in Å).

Generic image for table
Table VI.

Comparison between GTO and PW OH frequency shifts with respect to the free formic acid molecule for the linear dimer, the cyclic dimer, and the crystal. The quantity reported is in the dimer cases and in the bulk case. and refer to shifts associated to hydrogen bonded and free OH groups. Data are in .

Generic image for table
Table VII.

Comparison between GTO and PW CO frequency shift with respect to the free formic acid molecule for the linear dimer, the cyclic dimer, and the crystal. The quantity reported is in the dimer cases and in the bulk case. and refer to shifts associated to hydrogen bonded and free groups. Data are in .

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/content/aip/journal/jcp/127/15/10.1063/1.2790019
2007-10-16
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2790019
10.1063/1.2790019
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