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Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(-hydroxyphenyl)-oxazole
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10.1063/1.2202847
/content/aip/journal/jcp/124/22/10.1063/1.2202847
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/22/10.1063/1.2202847
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Molecular structural diagram describing the ultrafast ESIPT due to keto-enolic tautomerization in 2-(-hydroxyphenyl)-oxazole (HPO).

Image of FIG. 2.
FIG. 2.

Comparison of the photoabsorption spectra of HPO obtained according to the MP/SOFT (solid line) and SC-IVR (dashed line) methods, including a phenomenological dephasing time .

Image of FIG. 3.
FIG. 3.

Comparison of the real-part and modulus of the time-dependent survival amplitude obtained according to the MP/SOFT (solid line) and SC-IVR (dashed line) methods.

Image of FIG. 4.
FIG. 4.

Time-dependent reactant (enol) population obtained by simulating the ultrafast tautomerization dynamics according to the MP/SOFT method (solid line), the Herman-Kluk SC-IVR (boxes) (Ref. 15), the classical Wigner approach (dashes) and the TDSCF method (short dashes), as described in the text.

Image of FIG. 5.
FIG. 5.

Comparison of the time-dependent wave packet , reduced to the space of reaction coordinates and , at various different times during the early time relaxation after photoexcitation of the system. Wave packets are represented by five contour lines equally spaced by 0.045 units in the 0.005–0.185 range of amplitude in order to allow for comparisons with a simplified 3-dimensional model discussed in Fig. 9 of Ref. 15.

Image of FIG. 6.
FIG. 6.

Comparison of the time-dependent , during the first of dynamics, obtained according to the MP/SOFT (solid line) and the Herman-Kluk SC-IVR (dashes)15 methods.

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/content/aip/journal/jcp/124/22/10.1063/1.2202847
2006-06-09
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)-oxazole
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/22/10.1063/1.2202847
10.1063/1.2202847
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