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Multi-dimensional wavepacket and potential reconstruction by resonant coherent anti-Stokes Raman scattering: Application to H2O and HOD
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10.1063/1.4722648
/content/aip/journal/jcp/136/21/10.1063/1.4722648
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4722648

Figures

Image of FIG. 1.
FIG. 1.

The pump-dump-pump CARS scheme. Ψ(t) is the desired wavepacket.

Image of FIG. 2.
FIG. 2.

Ground-state potential suface (bottom) and excited-state potential surface (top) of H2O/HOD. The bar indicates energy in atomic units.

Image of FIG. 3.
FIG. 3.

Representative eigenfunctions ψ g of H2O, calculated by diagonalizing H g using the Fourier grid method. Here and below the number of the eigenstate g is indicated in the plots.

Image of FIG. 4.
FIG. 4.

Representative eigenfunctions ψ g of HOD, calculated by diagonalizing H g using the Fourier grid method.

Image of FIG. 5.
FIG. 5.

Representative cross-correlation functions, c g 1), for H2O extracted from the CARS signal using the methodology in the text.

Image of FIG. 6.
FIG. 6.

Representative cross-correlation functions, c g 1), for HOD extracted from the CARS signal using the methodology in the text.

Image of FIG. 7.
FIG. 7.

Snapshots of the real part of the reconstructed H2O wavepacket calculated using Eq. (3) with 1450 basis functions ψ g and the corresponding coefficients c g 1) (735 are nonzero). The insets show |Ψ(τ1)|. The reconstruction time is indicated in the plots.

Image of FIG. 8.
FIG. 8.

Snapshots of the real part of the reconstructed HOD wavepacket calculated using Eq. (3) with 1450 basis functions ψ g and the corresponding coefficients c g 1). The insets show |Ψ(τ1)|. The reconstruction time is indicated in the plots.

Image of FIG. 9.
FIG. 9.

Accuracy of the H2O wavepacket reconstruction as measured by the overlap |⟨Ψrec1)|Ψexact1)⟩| as a function of the number of basis functions. The number of symmetric GrS components used is indicated in parentheses.

Image of FIG. 10.
FIG. 10.

Accuracy of the HOD wavepacket reconstruction as measured by the overlap |⟨Ψrec1)|Ψexact1)⟩| as a function of the number of basis functions.

Image of FIG. 11.
FIG. 11.

Reconstructed potential surface (left column), for H2O calculated using Eq. (16) with the reconstructed Ψ(τ1) vs. the exact potentials (middle column). In the right column the ratios between the reconstructed and exact potentials are plotted.

Image of FIG. 12.
FIG. 12.

Reconstructed potential surfaces (left column), for HOD calculated using Eq. (16) with the reconstructed Ψ(τ1) vs. the exact potentials (middle column). In the right column the ratios between the reconstructed and exact potentials are plotted.

Image of FIG. 13.
FIG. 13.

(a) Feynman diagram of the four-wave mixing signals at k 1 − k 2 + k 3 that corresponds to CARS. (b) Two other Feynman diagrams that may contribute to the signal at k 1 − k 2 + k 3 : either + k 3 on the left (ExS absorption) or + k 3 on the right (ExS stimulated emission).

Tables

Generic image for table
Table I.

Parameters of the potentials, in atomic units.

Generic image for table
Table II.

The parameters used for the simulations. In parentheses are parameters for HOD. The spatial and temporal parameters are given in atomic units and femtoseconds, respectively.

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/content/aip/journal/jcp/136/21/10.1063/1.4722648
2012-06-06
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multi-dimensional wavepacket and potential reconstruction by resonant coherent anti-Stokes Raman scattering: Application to H2O and HOD
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4722648
10.1063/1.4722648
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