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A full-dimensional wave packet dynamics study of the photodetachment spectra of
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10.1063/1.4737382
/content/aip/journal/jcp/137/4/10.1063/1.4737382
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/4/10.1063/1.4737382

Figures

Image of FIG. 1.
FIG. 1.

Contour plot of the neutral PES for R = 2.97 Å. Contour levels are plot every 50 cm−1 starting at −350 cm−1.

Image of FIG. 2.
FIG. 2.

Contour plot of the neutral PES for S = 0. The black dot indicates the Frank-Condon point. Contour levels are plot every 40 cm−1 starting at −380 cm−1.

Image of FIG. 3.
FIG. 3.

Evolution of the wave packet in coordinates R and T. Contour levels are set at 1.0 × 10−5; 5.0 × 10−5; 1.0 × 10−4; 5.0 × 10−4; 1.0 × 10−3; and 5.0 × 10−3. The dashed line indicates the value of R at the TS.

Image of FIG. 4.
FIG. 4.

Evolution of the wave packet in coordinates S and T. Contour levels are set at 1.0 × 10−5; 5.0 × 10−5; 1.0 × 10−4; 5.0 × 10−4; 1.0 × 10−3, and 5.0 × 10−3.

Image of FIG. 5.
FIG. 5.

Populations of the methane levels as a function of time.

Image of FIG. 6.
FIG. 6.

Absolute value of the autocorrelation function.

Image of FIG. 7.
FIG. 7.

Photodetachmet spectra computed with different basis sets.

Image of FIG. 8.
FIG. 8.

Photodetachmet spectra computed with basis set A2 for different times.

Image of FIG. 9.
FIG. 9.

Comparison between the computed spectrum and the overall experimental spectrum of Ref. 86 .

Image of FIG. 10.
FIG. 10.

Contribution of different methane levels to the computed spectrum.

Tables

Generic image for table
Table I.

Parameters for the absorbing potentials in atomic units.

Generic image for table
Table II.

Basis sets employed in the imaginary time propagations. R and r are given in atomic units.

Generic image for table
Table III.

Basis set A1 for the real time propagation. R and r are given in atomic units.

Generic image for table
Table IV.

Basis set A2 for the real time propagation. R and r are given in atomic units.

Generic image for table
Table V.

Basis set B1 for the real time propagation. R and r are given in atomic units.

Generic image for table
Table VI.

Basis set employed in the computation of the first 25 vibrational states of CH4. r is given in atomic units.

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/content/aip/journal/jcp/137/4/10.1063/1.4737382
2012-07-26
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH 4−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/4/10.1063/1.4737382
10.1063/1.4737382
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