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Methanol clusters (CH3OH) n : Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory
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10.1063/1.4809528
/content/aip/journal/jcp/138/22/10.1063/1.4809528
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/22/10.1063/1.4809528

Figures

Image of FIG. 1.
FIG. 1.

Chair, bowl, and chain trimers (left to right). Dashed (red) and dotted (blue) lines indicate O–H⋯O and C–H⋯O bonds, respectively.

Image of FIG. 2.
FIG. 2.

Methanol tetramers with labels as in Ref. . Dashed (red) and dotted (blue) lines indicate O–H⋯O and C–H⋯O bonds, respectively.

Image of FIG. 3.
FIG. 3.

Global minimum-energy structures for methanol pentamers. The OPLS-AA structure (not shown) is very similar to the AMOEBA09 structure. Dashed (red) and dotted (blue) lines indicate O–H⋯O and C–H⋯O bonds, respectively.

Image of FIG. 4.
FIG. 4.

Global minimum-energy structures for methanol hexamers. The OPLS-AA structure (not shown) is a periplanar ring. Dashed (red) and dotted (blue) lines indicate O–H⋯O and C–H⋯O bonds, respectively.

Image of FIG. 5.
FIG. 5.

Global minimum-energy structures for methanol heptamers. The OPLS-AA structure (not shown) is a periplanar ring. Dashed (red) and dotted (blue) lines indicate O–H⋯O and C–H⋯O bonds, respectively.

Image of FIG. 6.
FIG. 6.

Global minimum-energy structures for methanol octamers. The AMOEBA09 structure (not shown) is visually identical to the B3LYP-DCP structure. Dashed (red) and dotted (blue) lines indicate O–H⋯O and C–H⋯O bonds, respectively.

Image of FIG. 7.
FIG. 7.

The global minimum-energy structures for methanol nonamers (top row) and decamers (bottom row). Dashed (red) lines indicate O–H⋯O bonds; C–H⋯O bonds are not shown to avoid excessive clutter.

Image of FIG. 8.
FIG. 8.

The global minimum-energy structures for methanol undecamers, dodecamers, 13-mers, and 14-mers from left to right. The top and bottom rows show the AMOEBA09 and B3LYP-DCP structures, respectively. The methyl groups are collapsed into united atoms (large grey spheres) and C–H⋯O bonds are omitted to reduce clutter. Dashed (red) lines indicate O–H⋯O bonds.

Image of FIG. 9.
FIG. 9.

The AMOEBA09 global minimum-energy structure for the methanol 15-mer. The methyl groups are collapsed into a united atom (large grey sphere) and C–H⋯O bonds are omitted to reduce clutter. Dashed (red) lines indicate O–H⋯O bonds.

Image of FIG. 10.
FIG. 10.

Binding energies ( ) per monomer for methanol clusters. From bottom to top: RTP (▲), OPLS-AA (■), B3LYP-DCP (△), AMOEBA09 (•), and BLYP-D3 (□). The dotted lines show the fitted functions.

Tables

Generic image for table
Table I.

Comparison of binding energies (kcal/mol), bond distances (Å), and dipole moments μ (D) for the methanol dimer.

Generic image for table
Table II.

Comparison of binding energies (kcal/mol) for the lowest-energy methanol trimers.

Generic image for table
Table III.

Comparison of binding energies (kcal/mol) for the lowest-energy methanol tetramers.

Generic image for table
Table IV.

Properties of methanol clusters (CHOH).

Generic image for table
Table V.

Properties of putative global minima for methanol clusters (CHOH) with > 10.

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/content/aip/journal/jcp/138/22/10.1063/1.4809528
2013-06-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Methanol clusters (CH3OH)n: Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/22/10.1063/1.4809528
10.1063/1.4809528
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