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Calculating fifth-order Raman signals for various molecular liquids by equilibrium and nonequilibrium hybrid molecular dynamics simulation algorithms
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10.1063/1.2217947
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Affiliations:
1 Department of Chemistry, Graduate School of Science, Kyoto University, Sakyo, Kyoto 606-8502, Japan
a) Electronic mail: hasegawa@kuchem.kyoto-u.ac.jp
b) Electronic mail: tanimura@kuchem.kyoto-u.ac.jp
J. Chem. Phys. 125, 074512 (2006)
/content/aip/journal/jcp/125/7/10.1063/1.2217947
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/7/10.1063/1.2217947

## Figures

FIG. 1.

The sampling procedure in the hybrid method. The solid line denotes the equilibrium trajectories and the doted lines denote the trajectories perturbed by laser pulses.

FIG. 2.

(a) The tensor element of the fifth-order response function of Xe. The intensity of the signal is normalized by the peak intensity of the signal. (b) The slice of the tensor element along the axis.

FIG. 3.

The tensor element of the fifth-order response function of . The intensity of the signal is normalized by the peak intensity of the signal. (b) The slice of the tensor element along the axis.

FIG. 4.

(a) The tensor element of the fifth-order response function of water. The intensity of the signal is normalized by the peak intensity of the signal. (b) The slice of the tensor element along the axis.

FIG. 5.

(a) The tensor element of the fifth-order response function of formamide. The intensity of the signal is normalized by the peak intensity of the signal. (b) The slice of the tensor element along the axis.

FIG. 6.

(a) The tensor element of the fifth-order response function of acetonitrile. The intensity of the signal is normalized by the peak intensity of the signal. (b) The slice of the tensor element along the axis.

FIG. 7.

The tensor element of the fifth-order response function of along axis for different pulse strengths (a) , (b) , and (c) . (a) and (b) are calculated by the inverted force method. (c) is calculated without the inverted force method. In each figure, the signal intensity is normalized by the peak intensity of the signal. The cases (a) and (c) are averaged over for 2 000 000 initial configurations while the case (b) is averaged over for 4 500 000 initial configurations.

## Tables

Table I.

Relative intensities of the signals. The signal intensities are normalized by the peak signal intensity of . is the volume of the system.

/content/aip/journal/jcp/125/7/10.1063/1.2217947
2006-08-21
2014-04-24

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