1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods
Rent:
Rent this article for
USD
10.1063/1.4806436
/content/aip/journal/jcp/138/20/10.1063/1.4806436
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4806436

Figures

Image of FIG. 1.
FIG. 1.

Chemical structure of anthracene.

Image of FIG. 2.
FIG. 2.

Interacting dimers (extracted from the crystalline structure) in the first and second coordination shells (from top to bottom and from left to right): (a/2,b/2,0); (a/2,b/2,c); (−a/2,b/2,c); (c,0,0); (a,0,0); (0,b,0); (a,b,0); (a,0,c); (−a,0,c); (0,b,c); (a,b,c); and (−a,b,c).

Image of FIG. 3.
FIG. 3.

Estimates of cohesive energies (kJ/mol) by different theoretical methods, with some B2-PLYP variants (with the def2-QZVP basis set) and methods (at the complete basis set limit). The experimental value (dashed red line) of 100.6 kJ/mol, and its average experimental uncertainty (±4.9 kJ/mol), are also included.

Image of FIG. 4.
FIG. 4.

Aggregate of anthracene molecules used to study 3-body interactions.

Tables

Generic image for table
Table I.

List of parameters entering into the dispersion correction for all the methods employed.

Generic image for table
Table II.

Association energies (in kJ/mol) for interacting anthracene dimers in the first and second coordination sphere, and corresponding derived lattice or cohesive energies, at several theoretical levels.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/20/10.1063/1.4806436
2013-05-23
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4806436
10.1063/1.4806436
SEARCH_EXPAND_ITEM