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A density-functional study on -aromatic interaction: Benzene dimer and naphthalene dimer
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10.1063/1.2011396
/content/aip/journal/jcp/123/10/10.1063/1.2011396
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/10/10.1063/1.2011396

Figures

Image of FIG. 1.
FIG. 1.

The parallel (P), T-shaped (T), and parallel-displaced (PD) configurations of benzene dimer.

Image of FIG. 2.
FIG. 2.

Calculated potential-energy curves of the parallel configuration of benzene dimer using (a) pure DFT, (b) pure , (c) LC-DFT, and (d) functionals for various combinations of exchange and correlation functionals. The equilibrium intermolecular distance and interaction energy by estimated methods (Ref. 22) is also plotted for comparison.

Image of FIG. 3.
FIG. 3.

Calculated potential-energy curves of the T-shaped configuration of benzene dimer using (a) pure DFT, (b) pure , (c) LC-DFT, and (d) functionals for various combinations of exchange and correlation functionals. The equilibrium intermolecular distance and interaction energy by estimated methods (Ref. 22) is also plotted for comparison.

Image of FIG. 4.
FIG. 4.

Calculated potential-energy curves of the (a) parallel and (b) T-shaped configurations of benzene dimer using LC-BOP and ALL functionals with various basis sets.

Image of FIG. 5.
FIG. 5.

Component energies of the (a) parallel and (b) T-shaped configurations of benzene dimer using LC-BOP and ALL functionals with various basis sets. The LC-BOP interaction energies and ALL dispersion energies are shown separately. Labels a1, a2, a3, b1, b2, b3, and b4 denote the 6-31G, , , , , , and basis sets, respectively.

Image of FIG. 6.
FIG. 6.

Calculated potential-energy curves of the parallel configuration of benzene dimer using LC-BOP and ALL functionals with basis set. The potentials by estimated and methods (Ref. 22) are also shown for comparison.

Image of FIG. 7.
FIG. 7.

Calculated potential-energy curves of the T-shaped configuration of benzene dimer using LC-BOP and ALL functionals with basis set. The potentials by estimated and methods (Ref. 22) are also shown for comparison.

Image of FIG. 8.
FIG. 8.

Cartesian contour map of the potential-energy surface of the parallel-displaced configuration of benzene dimer using LC-BOP and ALL functionals with basis set. The contours are drawn at intervals from .

Image of FIG. 9.
FIG. 9.

Cut edges of the calculated potential-energy surface of the parallel-displaced configuration of benzene dimer at several fixed values of . The black, red, and blue lines denote the , estimated (Ref. 22), and (Ref. 22) potentials, respectively.

Image of FIG. 10.
FIG. 10.

Component energies in the potential-energy surface of the parallel-displaced configuration of benzene dimer at several fixed values of . The black, red, and blue lines denote the total LC-BOP and ALL interaction energies, LC-BOP interaction energies, and ALL dispersion energies, respectively.

Image of FIG. 11.
FIG. 11.

P, C, T, and PD configurations of naphthalene dimer.

Image of FIG. 12.
FIG. 12.

Calculated potential-energy curves of naphthalene dimer in P, C, T, and PD configurations. The equilibrium intermolecular distances and interaction energies by estimated CBS CCSD(T) (Ref. 58) are also plotted for comparison.

Tables

Generic image for table
Table I.

Calculated equilibrium intermolecular distances in angstroms for parallel (P), T-shaped (T), and parallel-displaced (PD) configurations of benzene dimer by various computational methods and basis sets.

Generic image for table
Table II.

Calculated binding energies in kcal/mol for parallel (P), T-shaped (T), and parallel-displaced (PD) configurations of benzene dimer by various computational methods and basis sets.

Generic image for table
Table III.

Calculated equilibrium intermolecular distances in angstroms and binding energies in kcal/mol for P, C, T, and PD configurations of naphthalene dimer.

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/content/aip/journal/jcp/123/10/10.1063/1.2011396
2005-09-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/10/10.1063/1.2011396
10.1063/1.2011396
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