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Slow periodic oscillations in time domain dynamics of
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10.1063/1.2446920
/content/aip/journal/jcp/126/7/10.1063/1.2446920
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/7/10.1063/1.2446920

Figures

Image of FIG. 1.
FIG. 1.

Time evolution of the excited electronic state population for wave packets which, at time , are of minimum uncertainty and centered around and (dashed line) or (solid line) on the upper electronic state. Potential energy at the center of the wave packet at time is approximately for and for .

Image of FIG. 2.
FIG. 2.

Squared modulus of the Fourier transform of (top plot) and (bottom plot) for the wave packet launched at and on the upper electronic state. See Table I for the attribution of lines A–F.

Image of FIG. 3.
FIG. 3.

Squared modulus of the Fourier transform of (top plot) and (bottom plot) for the wave packet launched at and on the upper electronic state. See Table I for the attribution of lines W–Z and p–u.

Image of FIG. 4.
FIG. 4.

Time evolution of the squared modulus of the autocorrelation function for wave packets which, at time , are of minimum uncertainty and centered around and (top plot) or (bottom plot) on the upper electronic state. White traces show the same signals smoothed, however, with a Gaussian window of width (FWHM). Potential energy at the center of the wave packet at time is approximately for and for .

Image of FIG. 5.
FIG. 5.

Squared modulus of the Fourier transform of for the wave packets launched at and (top plot) or (bottom plot) on the upper electronic state. Zooms on the lowest frequency range are shown in the bottom plots of Figs. 2 and 3.

Image of FIG. 6.
FIG. 6.

Time evolution of the squared modulus of the autocorrelation function smoothed with a Gaussian window ( FWHM) for wave packets which, at time , are of minimum uncertainty and centered around and (dot-dashed line) or (solid line) on the upper electronic state. The line with short dashes shows the time evolution of for the wave packet launched at when the anharmonicity is set to zero. Potential energies at the center of the wave packets at time are approximately 13 800, 20 800, and , respectively.

Tables

Generic image for table
Table I.

Frequency (in ), period (in ps), and attribution of the most intense lines observed in the Fourier transforms of and in the range of (Figs. 2 and 3) and (Fig. 5). The two numbers in the last column indicate the respective ranks of the two eigenstates which are responsible for the existence of this peak in the Fourier transform [see Eqs. (13) and (15)]. The energy and decomposition of all eigenstates that appear in this column are provided in Table II.

Generic image for table
Table II.

Energy (in ) and largest terms in the decomposition of the eigenstates which are responsible for the lines that appear in the Fourier transforms of and , see Figs. 2, 3, and 5. The first column provides the rank of the eigenstate and the line(s) to which it contributes. In the last column, stands for the vector of the harmonic oscillator basis of the ground electronic state, and stands for the vector of the harmonic oscillator basis of the excited electronic state.

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/content/aip/journal/jcp/126/7/10.1063/1.2446920
2007-02-15
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Slow periodic oscillations in time domain dynamics of NO2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/7/10.1063/1.2446920
10.1063/1.2446920
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