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Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations
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10.1063/1.2958918
/content/aip/journal/jcp/129/7/10.1063/1.2958918
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2958918

Figures

Image of FIG. 1.
FIG. 1.

Comparison of theoretical (lower panel) and experimental (upper panel) (Ref. 39) photoelectron spectra of -difluorobenzene isomer. The linewidths of the theoretical spectra are (upper curve) and (lower curve). In the higher-resolution theoretical spectrum, the electronic bands are drawn separately.

Image of FIG. 2.
FIG. 2.

Comparison of theoretical (lower panel) and experimental (upper panel) (Ref. 39) photoelectron spectra of -difluorobenzene isomer. The linewidths of the theoretical spectra are (upper curve) and (lower curve). In the higher-resolution theoretical spectrum, the various electronic bands are drawn separately.

Image of FIG. 3.
FIG. 3.

Comparison of theoretical (lower panel) and experimental (upper panel) (Ref. 39) photoelectron spectra of -difluorobenzene isomer. The linewidths of the theoretical spectra are (upper curve) and (lower curve). In the higher-resolution theoretical spectrum, the various electronic bands are drawn separately.

Image of FIG. 4.
FIG. 4.

Comparison of first two calculated bands of -difluorobenzene vs experimental MATI spectrum (Ref. 24) (upper panel). The energy units are in . The two contributing bands (red) and (green) are drawn separately. In the print version, they appear as dark gray and light gray, respectively.

Image of FIG. 5.
FIG. 5.

Comparison of first two calculated bands of -difluorobenzene vs experimental MATI spectrum (Ref. 24) (upper panel). The energy units are in . The two contributing bands (red) and (green) are drawn separately. In the print version, they appear as dark gray and light gray, respectively.

Image of FIG. 6.
FIG. 6.

Comparison of first two calculated bands of -difluorobenzene vs experimental MATI spectrum (Ref. 24) (upper panel). The energy units are in . The two contributing bands (red) and (green) are drawn separately. In the print version, they appear as dark gray and light gray, respectively.

Image of FIG. 7.
FIG. 7.

Upper panel (a): Electronic population dynamics of -difluorobenzene isomer for initial preparation of the cation in a coherent superposition of the three higher excited electronic states. Lower panel (b): Initial preparation of the cation in state. Results obtained with the adjusted IPs reported in Table I of Paper I.

Image of FIG. 8.
FIG. 8.

Upper panel (a): Electronic population dynamics of -difluorobenzene isomer for initial preparation of the cation in a a coherent superposition of the three higher excited electronic states. Lower panel (b): Initial preparation of the cation in state. Results obtained with the adjusted IPs reported in Table I of Paper I.

Image of FIG. 9.
FIG. 9.

Upper panel (a): Electronic population dynamics of -difluorobenzene isomer for initial preparation of the cation in a a coherent superposition of the three higher excited electronic states. Lower panel (b): Initial preparation of the cation in state. Results obtained with the adjusted IPs reported in Table I of Paper I.

Tables

Generic image for table
Table I.

Number of basis functions for the primitive as well as the time-dependent (SPF) basis used in the MCTDH calculations for the -electronic states of difluorobenzene, when initially exciting one of the three highest electronic states. The first column denotes the degrees of freedom (DOF) which are combined to particles. The second column gives the number of primitive (harmonic oscillator) basis functions (grid points) for each DOF. The third column gives the number of SPFs for each electronic state.

Generic image for table
Table II.

Frequencies, quotient of coupling constants, and vibrational frequencies, and adjusted vertical IPs entering the Hamiltonian for -difluorobenzene. Only modes which are considered in dynamical calculation are presented here. All quantities are in eV.

Generic image for table
Table III.

Frequencies, quotient of coupling constants, and vibrational frequencies, and adjusted vertical IPs entering the Hamiltonian for -difluorobenzene. Only modes which are considered in dynamical calculation are presented here. All quantities are in eV.

Generic image for table
Table IV.

Frequencies, quotient of coupling constants, and vibrational frequencies, and adjusted vertical IPs entering the Hamiltonian for -difluorobenzene. Only modes which are considered in dynamical calculation are presented here. All quantities are in eV.

Generic image for table
Table V.

Summary of important electronic energies underlying the present dynamical treatment of difluorobenzene isomers. The diagonal values represent the minima of the diabatic energies, off-diagonal entires are minima of the corresponding intersection seams (see Paper I for more details). The upper panels (a) display the results for the QVC scheme including all the totally symmetric modes. The lower panels (b) displays the results when only the modes which are included in the dynamical calculations are considered.

Generic image for table
Table VI.

Characteristic parameters for the most important modes in MATI spectra.

Generic image for table
Table VII.

Oscillator strengths of electronic transition dipole moment between the five lowest electronic states of the difluorobenzene cations. An empty entry (⋯) means that the quantity vanishes by symmetry.

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/content/aip/journal/jcp/129/7/10.1063/1.2958918
2008-08-20
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2958918
10.1063/1.2958918
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