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Performance of dispersion-corrected double hybrid density functional theory: A computational study of OCS-hydrocarbon van der Waals complexes
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10.1063/1.4802247
/content/aip/journal/jcp/138/16/10.1063/1.4802247
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4802247

Figures

Image of FIG. 1.
FIG. 1.

Geometrical configuration of the nearly parallel isomer of the OCS–ethylene (OCS–C2H4) van der Waals complex with equilibrium distance between the centers of mass of OCS and C2H4 molecules (M1···M2), R cm .

Image of FIG. 2.
FIG. 2.

Geometrical configuration of the T-shaped isomer of OCS–ethylene (OCS–C2H4) van der Waals complex with equilibrium distance between the centers of mass of OCS and C2H4 molecules (M1···M2), R cm .

Image of FIG. 3.
FIG. 3.

Geometrical configuration of the nearly parallel isomer of the OCS–dimethylacetylene (OCS–C4H6) van der Waals complex with equilibrium distance between the centers of mass of OCS and C4H6 molecules (M1···M2), R cm .

Image of FIG. 4.
FIG. 4.

Geometrical configuration of the T-shaped isomer of OCS–dimethylacetylene (OCS–C4H6) van der Waals complex with equilibrium distance between the centers of mass of OCS and C4H6 molecules (M1···M2), R cm .

Image of FIG. 5.
FIG. 5.

Potential energy curves for the nearly parallel isomer of the OCS–C2H4 van der Waals complex are plotted against the separation distance R between the centers of mass of OCS and C2H4 molecules (M1···M2) of the complex, and R cm is the equilibrium distance between M1 and M2 at mPW2PLYP-D3 level.

Image of FIG. 6.
FIG. 6.

Potential energy curves for the T-shaped isomers of OCS–C2H4 van der Waals complex are plotted against the separation distance R between the centers of mass of OCS and C2H4 molecules (M1···M2) of the complex, and R cm is the equilibrium distance between M1 and M2 at mPW2PLYP-D3 level.

Image of FIG. 7.
FIG. 7.

Potential energy curves for the nearly parallel isomer of the OCS–C4H6 van der Waals complex are plotted against the separation distance R between the centers of mass of OCS and C4H6 molecules (M1···M2) of the complex, and R cm is the equilibrium distance between M1 and M2 at mPW2PLYP-D3 level.

Image of FIG. 8.
FIG. 8.

Potential energy curves for the T-shaped isomers of OCS–C4H6 van der Waals complex are plotted against the separation distance R between the centers of mass of OCS and C4H6 molecules (M1···M2) of the complex, and R cm is the equilibrium distance between M1 and M2 at mPW2PLYP-D3 level.

Tables

Generic image for table
Table I.

NBO charges for both the isomers of OCS–C2H4 and OCS–C4H6 van der Waals complexes calculated at mPW2PLYP-D2/cc-pVTZ level.

Generic image for table
Table II.

Spectroscopic parameters of nearly parallel isomer of the OCS–C2H4 van der Waals complex.

Generic image for table
Table III.

Spectroscopic parameters of T-shaped isomer of OCS–C2H4 van der Waals complex.

Generic image for table
Table IV.

Spectroscopic parameters of nearly parallel isomer of the OCS–C4H6 van der Waals complex.

Generic image for table
Table V.

Spectroscopic parameters of T-shaped isomer of the OCS–C4H6 van der Waals complex.

Generic image for table
Table VI.

Comparison of the equilibrium separation distances and corresponding binding energy values calculated from the potential energy curves of the OCS–hydrocarbon van der Waals complexes.

Generic image for table
Table VII.

SAPT0/cc-pVTZ interaction energy components (kcal/mol) for both the isomers of OCS–C2H4 and OCS–C4H6 complexes.

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/content/aip/journal/jcp/138/16/10.1063/1.4802247
2013-04-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Performance of dispersion-corrected double hybrid density functional theory: A computational study of OCS-hydrocarbon van der Waals complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4802247
10.1063/1.4802247
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