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.
Molecular aniline clusters. I. The electronic ground state
Rent:
Rent this article for
USD
10.1063/1.3419505
/content/aip/journal/jcp/132/17/10.1063/1.3419505
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/17/10.1063/1.3419505

Figures

Image of FIG. 1.
FIG. 1.

Aniline dimer geometries, together with binding energies in kcal/mol relative to the most stable structure, calculated with SCS-LMP2 and by 3 bohr extended domains, extrapolated to the CBS limit (based on and ).

Image of FIG. 2.
FIG. 2.

Aniline trimer geometries, together with binding energies in kcal/mol relative to the most stable structure, calculated with SCS-LMP2 and by 3 bohr extended domains, extrapolated to the CBS limit (based on and ).

Tables

Generic image for table
Table I.

Binding energies in kcal/mol, calculated with SCS-LMP2. X and Y refer to the basis sets during the single point calculations and the optimization, respectively. Ext. denotes by 3 bohr extended domains, full denotes extended domains over the whole particular monomer. In the second line of the trimers, the three-body interaction energy is given.

Generic image for table
Table II.

DFT-SAPT components of the interaction energies for the benzene dimer and the three lowest-energy geometries of the aniline dimer optimized using SCS-LMP2 and the basis set. The LPBE0AC exchange correlation potential in combination with the ALDA kernel has been used for the DFT-SAPT calculations. All values are given in kcal/mol.

Generic image for table
Table III.

Counterpoise corrected interaction energies in kcal/mol, calculated within basis sets and normal domains. In parentheses the deviations from the LCCSD(T) reference calculations are given. For the trimer structures the individual three-body interaction energies [and their deviations from the LCCSD(T) reference value] are given in the second line.

Generic image for table
Table IV.

Calculated harmonic vibrational frequencies in , their according shifts (in parentheses) and the relative intensities (arbitrary units), calculated with SCS-LMP2 and basis sets. Experimental data are also given, cf. Refs. 4–6.

Generic image for table
Table V.

Types of edges (intermonomer bonding) in the nomenclature of the aniline clusters.

Generic image for table
Table VI.

Topological symbols of the nomenclature. The initial and terminal vertices are drawn as empty circles.

Loading

Article metrics loading...

/content/aip/journal/jcp/132/17/10.1063/1.3419505
2010-05-06
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular aniline clusters. I. The electronic ground state
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/17/10.1063/1.3419505
10.1063/1.3419505
SEARCH_EXPAND_ITEM