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Theoretical investigation of two-photon absorption allowed excited states in symmetrically substituted diacetylenes by ab initio molecular-orbital method
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10.1063/1.2181973
/content/aip/journal/jcp/124/12/10.1063/1.2181973
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/12/10.1063/1.2181973

Figures

Image of FIG. 1.
FIG. 1.

Chemical structures of molecules studied.

Image of FIG. 2.
FIG. 2.

The one-photon absorption spectra in the range simulated for PPB, PPBT, MPPB, and MPPBT by the (a) CIS, (b) RPA, and (c) TDDFT methods and (d) observed experimentally.

Image of FIG. 3.
FIG. 3.

The two-photon absorption spectra in the range simulated for PPB, PPBT, MPPB, and MPPBT by the CIS method. Inset shows the spectra expanded by forty times in the range.

Image of FIG. 4.
FIG. 4.

The expanded two-photon absorption spectra of MPPBT in the range simulated by the CIS method with and without correction for the local field factors , and obtained experimentally. The experimental spectrum is fitted to the theoretical curve based on the four-state model. See Ref. 4.

Image of FIG. 5.
FIG. 5.

(Color) (a) The schematic representation of the electronic configurations and the corresponding orbital maps of , LUMO, HOMO, and of (b) MPPBT and (c) MPPB calculated by the Hartree-Fock method.

Tables

Generic image for table
Table I.

Excitation energies and transition moments for the one-photon allowed transition from ground to the lowest states.

Generic image for table
Table II.

Excitation energies and transition moments for the two-photon allowed transition from ground to the lowest states.

Generic image for table
Table III.

Excitation energies, orbital picture of the excitation, transition polarizabilities and , and their ratio for several TPA allowed states of MPPBT calculated by the CIS method.

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/content/aip/journal/jcp/124/12/10.1063/1.2181973
2006-03-23
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical investigation of two-photon absorption allowed excited states in symmetrically substituted diacetylenes by ab initio molecular-orbital method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/12/10.1063/1.2181973
10.1063/1.2181973
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