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Molecular aniline clusters. II. The low-lying electronic excited states
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10.1063/1.3488227
/content/aip/journal/jcp/133/13/10.1063/1.3488227
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/13/10.1063/1.3488227

Figures

Image of FIG. 1.
FIG. 1.

Aniline dimer minimum energy geometries in the ground and the excited state, calculated with SCS-CC2 response in the basis set, together with the respective binding energies in kcal/mol.

Image of FIG. 2.
FIG. 2.

Aniline trimer minimum energy geometries in the ground and the excited state, calculated with SCS-CC2 response in the basis set, together with the respective binding energies in kcal/mol.

Image of FIG. 3.
FIG. 3.

Density differences, calculated at the ground state geometry, between and (left) and and (right). The red isosurface represents a value of 0.001 and the blue one a value of −0.001. (Upon excitation the electron density moves from blue to red regions.)

Image of FIG. 4.
FIG. 4.

Density differences of geometries between excited and ground states. Left column: at ground state minimum; right column: at respective excited state minima. The red isosurface represents a value of 0.001 and the blue one a value of −0.001. (Upon excitation electron density moves from blue to red regions.)

Tables

Generic image for table
Table I.

Selected geometry parameters of the individual minima. denote parallel and perpendicular components of the distance vector between the centers of the two phenyl rings of . denotes the individual NH–N H-bonding distances. denotes the dihedral angle describing the displacement of the ipso C atom out of the plane defined by the five other C atoms of the individual monomers, and denotes the dihedral angle measuring the nonplanarity of a group. Distances are given in Å and angles are in degrees.

Generic image for table
Table II.

rms geometry differences between two individual aniline dimer and trimer geometries. All the geometries are calculated with SCS-CC2 response in the AO basis set. The values are given in Å.

Generic image for table
Table III.

Counterpoise corrected interaction energies , BSSE , relaxation energies (calculated within monomer basis), and binding energies . Calculations were performed with SCS-CC2 response in the and AO basis sets at the geometries. For the binding energies the relaxational energies were used. All values are given in kcal/mol.

Generic image for table
Table IV.

Adiabatic excitation energies in eV, calculated with SCS-CC2 response in the AO basis set, between ground state (GS) and excited state (XS). In parentheses the vertical excitation energies at the Frank–Condon point of the respective state are given. Experimental values according to Ref. 7 are also included for comparison.

Generic image for table
Table V.

Counterpoise corrected interaction energies, calculated at the individual dimer geometries optimized by using the SCS, and the unscaled CC2 response method, in the AO basis set. All values are given in kcal/mol.

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/content/aip/journal/jcp/133/13/10.1063/1.3488227
2010-10-07
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular aniline clusters. II. The low-lying electronic excited states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/13/10.1063/1.3488227
10.1063/1.3488227
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