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On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
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10.1063/1.3125009
/content/aip/journal/jcp/130/19/10.1063/1.3125009
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3125009

Figures

Image of FIG. 1.
FIG. 1.

IR spectra of the OH molecule obtained from RPMD with the corresponding chain frequencies marked by vertical dashed lines. (a) Nonresonant case (350.0 K, 16 beads), (b) resonant case (109.2 K, 64 beads), and (c) resonant case (436.5 K, 16 beads).

Image of FIG. 2.
FIG. 2.

IR spectra of the molecule obtained from RPMD with the corresponding chain frequencies marked by vertical dashed lines. (a) Nonresonant case (500.0 K, 16 beads), (b) double-resonant case (97.05 K, 64 beads), and (c) single-resonant case (380.8 K, 16 beads).

Image of FIG. 3.
FIG. 3.

Spectra of the molecule obtained from RPMD with the corresponding chain frequencies marked by vertical dashed lines. (a) Power spectrum for nonresonant case to reveal the marked IR-inactive modes (400.0 K, 16 beads), (b) IR spectrum double-resonant case (136.5 K, 64 beads), and (c) IR spectrum single-resonant case (273.0 K, 32 beads).

Image of FIG. 4.
FIG. 4.

IR spectra of the OH molecule obtained from CMD at three temperatures as indicated, with the corresponding classical spectrum obtained at 300 K (note that the broadening of the classical peak is not visible on this frequency scale).

Image of FIG. 5.
FIG. 5.

ECPs of the OH molecule with respect to the O–H distance at the same temperatures, as used in Fig. 4.

Image of FIG. 6.
FIG. 6.

IR spectra of the molecule (solid lines) and the molecule (dotted lines) obtained from CMD at three temperatures as indicated.

Image of FIG. 7.
FIG. 7.

Temperature evolution of the C–H stretching peak of the molecule obtained from CMD.

Image of FIG. 8.
FIG. 8.

Peak position of the C–H stretching mode as a function of temperature obtained from CMD for , , toy methane (see text) molecules. Circles: C–H in , squares: C–D in ; crosses: C–H, diamonds , triangles up: , triangles down: C–D, all for toy methane. Dotted lines indicate linear extrapolation of frequencies (see text).

Image of FIG. 9.
FIG. 9.

Peak positions of the O–H stretching modes obtained from CMD as functions of temperature for the molecule and its isotopologs. Triangles down: symmetric O–D stretch in , triangles up: antisymmetric O–D stretch in ; squares: O–D in HDO, crosses: O–H in HDO; diamonds: symmetric O–H stretch, circles: antisymmetric O–H stretch in . Dotted lines indicate linear extrapolation of frequencies (see text).

Tables

Generic image for table
Table I.

Equilibrium structures and force constants for the O–H and C–H stretches as well as the H–O–H and H–C–H bends needed to describe the molecules OH, , and according to Eq. (38). The formal charges , , and were assigned as point charges on the respective nuclear positions.

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/content/aip/journal/jcp/130/19/10.1063/1.3125009
2009-05-19
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3125009
10.1063/1.3125009
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