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.
Multistate vibronic interactions in difluorobenzene radical cations. I. Electronic structure calculations
Rent:
Rent this article for
USD
10.1063/1.2958915
/content/aip/journal/jcp/129/7/10.1063/1.2958915
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2958915

Figures

Image of FIG. 1.
FIG. 1.

Correlation of lowest ionization potentials between benzene, the monofluoro, and difluoro derivatives. For details see the text.

Image of FIG. 2.
FIG. 2.

Comparison of the LVC and QVC potential energy curves (full lines) with ab initio calculated ionization potential (symbols) for - and -difluorobenzene (left- and right-hand panels, respectively). Further details are given in the legends of the panels.

Image of FIG. 3.
FIG. 3.

Representative cut through the potential energy surfaces of difluorobenzene isomers (ab initio IPs). The panels on the left side show the results for the linear vibronic coupling model, while on the right side the quadratic coupling terms are additionally included. In all panels the effective coordinate connects the center of the FC zone to the minimum of the intersection seam between the and states in the meta and ortho isomers and and in the para isomer.

Tables

Generic image for table
Table I.

Comparison of the present results and literature data for the five lowest vertical IPs of the difluorobenzene isomers.

Generic image for table
Table II.

Frequencies, coupling constants, and vertical IPs entering the Hamiltonian Eq. (4) for -ditluorobenzene, the Wilson numbering is included in parentheses for each individual mode. All quantities are in eV.

Generic image for table
Table III.

Frequencies, coupling constants, and vertical IPs entering the Hamiltonian [Eq. (4)] for -difluorobenzene. The Wilson numbering is included in parentheses for each individual mode. All quantities are in eV.

Generic image for table
Table IV.

Frequency, coupling constants, and vertical IPs entering the Hamiltonian [Eq. (4)] for -difluorobenzene, the Wilson numbering is included in the parentheses for each individual mode. All quantities are in eV.

Generic image for table
Table V.

Quadratic coupling constants entering the Hamiltonian [Eq. (4)] for totally symmetric modes and the five electronic states of -diflurobenzene. All quantities are in eV.

Generic image for table
Table VI.

Quadratic coupling constants entering the Hamiltonian [Eq. (4)] for totally symmetric modes and the five electronic states of -difluorobenzene. All quantities are in eV.

Generic image for table
Table VII.

Quadratic coupling constants entering the Hamiltonian [Eq. (4)] for totally symmetric modes and the five electronic states of -difluorobenzene. All quantities are in eV.

Generic image for table
Table VIII.

Summary of important electronic energies for the interacting states of the three difluorobenzene radical cations. The diagonal values represent the minima of the diabatic potential energies, off-diagonal entries are minima of the corresponding intersection seams. These quantities are calculated according to the formula given in Sec. III of Ref. 4 (LVC model) and in the appendix (QVC model). Part (a) displays the results for the linear vibronic coupling (LVC) scheme only, i.e., when quadratic terms are neglected. Part (b) displays the results including the quadratic coupling terms (QVC). In the diagonal entries it also contains (in italics) the results of full geometry optimizations for the minima of the various potential energy surface. Three dots (⋯) indicate missing results.

Loading

Article metrics loading...

/content/aip/journal/jcp/129/7/10.1063/1.2958915
2008-08-20
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multistate vibronic interactions in difluorobenzene radical cations. I. Electronic structure calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2958915
10.1063/1.2958915
SEARCH_EXPAND_ITEM