1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Rotational dynamics of solvated carbon dioxide studied by infrared, Raman, and time-resolved infrared spectroscopies and a molecular dynamics simulation
Rent:
Rent this article for
USD
10.1063/1.3671998
/content/aip/journal/jcp/136/1/10.1063/1.3671998
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3671998
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The observed infrared band shape of CO2 antisymmetric stretch mode in acetonitrile: (a) the observed band (thick gray line) and its single Lorentzian fit (thin black line) and (b) the observed band (thick gray line, hot band subtracted) and its curve fit (thin solid line) by the sum of two Lorentzians (dashed and dotted lines).

Image of FIG. 2.
FIG. 2.

Computed correlation functions and the corresponding band shape by the MD simulation: (a) the vibrational correlation function (solid) and its single exponential fit (dotted), (b) the rotational correlation function (solid) and its single exponential fit (dotted), (c) a Hamming apodization function and (d) the computed band shape (solid) and the observed (dotted) infrared band shape.

Image of FIG. 3.
FIG. 3.

Rotational correlation functions obtained by the m-diffusion model: (a) τ = ∞, 0.7, 0.2, 0.08, 0.04 ps from the bottom to top and (b) rotational correlation function of CO2 in acetonitrile by the MD simulation (gray solid line) and correlation functions by the m-diffusion model (black dotted line) with τ = 0.2, 0.16, 0.12, 0.08, 0.04 ps from the bottom to top.

Image of FIG. 4.
FIG. 4.

The observed Raman band shape of CO2 symmetric stretch mode in acetonitrile: (a) the observed parallel (I XX , solid) and perpendicular (I XZ , dotted) scattering intensities and (b) the calculated isotropic (I iso, gray circle) and anisotropic (I aniso, black circle) components, and their Voigt function fits (gray and black solid lines, respectively).

Image of FIG. 5.
FIG. 5.

Raman rotational broadening calculated by the Lorentzian approximation (dotted line) and by the direct deconvolution of I aniso by I iso (thick gray line), compared to the MD simulation (black line).

Image of FIG. 6.
FIG. 6.

The observed time-resolved infrared absorption anisotropy: (a) parallel (filled circle) and perpendicular (open circle) absorptions of 13CO2 in ethanol and (b) the calculated anisotropy (circle) and its single exponential fit (line).

Loading

Article metrics loading...

/content/aip/journal/jcp/136/1/10.1063/1.3671998
2012-01-04
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rotational dynamics of solvated carbon dioxide studied by infrared, Raman, and time-resolved infrared spectroscopies and a molecular dynamics simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3671998
10.1063/1.3671998
SEARCH_EXPAND_ITEM