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Structural optimization of molecular clusters with density functional theory combined with basin hopping
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10.1063/1.4755994
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1 School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom
J. Chem. Phys. 137, 134106 (2012)
/content/aip/journal/jcp/137/13/10.1063/1.4755994
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/13/10.1063/1.4755994

## Figures

FIG. 1.

A schematic diagram illustrating the basin hopping algorithm for a one-dimensional energy landscape.

FIG. 2.

Predicted lowest-energy structures for the (H2O) n clusters (4 ⩽ n ⩽ 11). White and red balls denote hydrogen and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

FIG. 3.

Predicted lowest-energy structures for the (CH3OH) m clusters (4 ⩽ m ⩽ 7 ). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

FIG. 4.

Predicted lowest-energy structures for the (CH3OH) m clusters (4 ⩽ m ⩽ 7 ) without dispersion correction. Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

FIG. 5.

Predicted lowest-energy structures for the (H2O) n (CH3OH) m clusters (n + m = 4 and n + m = 5). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

FIG. 6.

Predicted lowest-energy structures for the (H2O) n (CH3OH) m clusters (n + m = 6). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

FIG. 7.

Predicted lowest-energy strutures for the (H2O) n (CH3OH) m clusters (n + m = 7). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

FIG. 8.

The lowest-energy structures for protonated (H2O) n clusters (where 3 ⩽n ⩽ 9 ). Black, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. Blue ball denotes protonated oxygen. The dashed lines represent hydrogen bonds.

FIG. 9.

The lowest-energy structures for H+(H2O)1(CH3OH) m clusters (where 2 ⩽m ⩽ 5 ). Black, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. Blue ball denotes protonated oxygen. The dashed lines represent hydrogen bonds.

## Tables

Table I.

Calculated binding energies in kcal/mol and number of hydrogen bonds for the H2O and CH3OH clusters.

Table II.

Calculated binding energies in kcal/mol and number of hydrogen bonds for the H2O plus CH3OH clusters.

Table III.

Calculated binding energies in kcal/mol and number of hydrogen bonds for the protonated H2O and (H2O)1(CH3OH) m clusters.

/content/aip/journal/jcp/137/13/10.1063/1.4755994
2012-10-03
2014-04-24

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