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Finite temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules: Path-integral molecular dynamics
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10.1063/1.3367719
/content/aip/journal/jcp/132/12/10.1063/1.3367719
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/12/10.1063/1.3367719
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Infrared spectra of the coronene molecule obtained from classical molecular dynamics simulations at three temperatures. The upper panel shows the entire spectra in the range, whereas the lower panels highlight three specific bands.

Image of FIG. 2.
FIG. 2.

Infrared spectra of the coronene molecule obtained at from classical and quantum molecular dynamics with the RPMD and CMD methods in the spectral range.

Image of FIG. 3.
FIG. 3.

Infrared spectra of the naphthalene molecule obtained at from classical and quantum molecular dynamics with various Trotter discretization numbers in the spectral range. The upper and lower panels show the results of the RPMD and CMD methods, respectively. The spectra in all panels have been shifted vertically for clarity.

Image of FIG. 4.
FIG. 4.

Infrared spectra of the pyrene molecule obtained at from classical and quantum molecular dynamics with various Trotter discretization numbers in the spectral range. The upper and lower panels show the results of the RPMD and CMD methods, respectively. The spectra in all panels have been shifted vertically for clarity.

Image of FIG. 5.
FIG. 5.

Infrared spectra of the coronene molecule obtained from the RPMD method at , 500, and 1000 K in the range.

Image of FIG. 6.
FIG. 6.

Spectral shift and linewidth of selected bands of the naphthalene molecule, as a function of increasing temperature. The classical results are shown as solid black circles, the RPMD and CMD results are represented be empty red squares and full blue diamonds, respectively.

Image of FIG. 7.
FIG. 7.

Spectral shift and linewidth of selected bands of the pyrene molecule as a function of increasing temperature. The classical results are shown as solid black circles, the RPMD and CMD results are represented by empty red squares and full blue diamonds, respectively.

Image of FIG. 8.
FIG. 8.

Spectral shift and linewidth of selected bands of the coronene molecule as a function of increasing temperature. The classical results are shown as solid black circles, the RPMD and CMD results are represented by empty red squares and full blue diamonds, respectively.

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/content/aip/journal/jcp/132/12/10.1063/1.3367719
2010-03-31
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Finite temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules: Path-integral molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/12/10.1063/1.3367719
10.1063/1.3367719
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