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State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band
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10.1063/1.3676725
/content/aip/journal/jcp/136/3/10.1063/1.3676725
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3676725

Figures

Image of FIG. 1.
FIG. 1.

Diabatic PESs for the diagonal (, ) and off-diagonal (V ΣΠ) terms, as well as the 1A PES, as a function of R OH1 and the HOH angle, with the other OH bond fixed at 1.8 a 0. The contour intervals are 0.5 eV for all panels.

Image of FIG. 2.
FIG. 2.

The 2A′ ← 1A′ transition dipole moment surfaces as a function of R OH1 and the HOH angle, with the other OH bond fixed at 1.8 a 0. The upper and lower panels are for the y and z components, respectively.

Image of FIG. 3.
FIG. 3.

Calculated total cross sections from the 000(dotted line) and 101(dashed line) states of H2O and comparison with the measured absorption spectrum (solid line).69

Image of FIG. 4.
FIG. 4.

2D time-dependent wave packet evolution on the adiabatic PES of the 2A′ state (first panel).

Image of FIG. 5.
FIG. 5.

Upper panel: absorption spectra obtained with a short time and long time propagation in the 2D model (the time autocorrelation function is given in the inset). Lower panel: the lower energy region with assignments of the bound states.

Image of FIG. 6.
FIG. 6.

Contour plots of three assignable states in the 2D model.

Image of FIG. 7.
FIG. 7.

Comparison of experimental and theoretical OH() vibrational distributions at the five peak energies of the absorption spectrum.

Image of FIG. 8.
FIG. 8.

Calculated rotational distributions of the OH() product for v = 0, 1, and 2 as a function of the photon energy.

Image of FIG. 9.
FIG. 9.

Dependence of the rotational distributions of the OH() product (v = 0) with the photon wavelength.

Image of FIG. 10.
FIG. 10.

Comparison of calculated (solid curve) and the experimental (symbols) product branching ratio for OH()/OH(). Experimental results from Refs. 8 and 28 are shown as solid circles and triangles, respectively.

Image of FIG. 11.
FIG. 11.

Comparison of the calculated (open symbol) and measured (solid symbol) rotational state resolved anisotropy parameters β for OH(, v = 0) at the five peak energies of the absorption spectrum.

Image of FIG. 12.
FIG. 12.

Comparison of the calculated (open symbol) and measured (solid symbol) rotational state resolved anisotropy parameters β for OH(, v = 0) at the five peak energies of the absorption spectrum.

Tables

Generic image for table
Table I.

Comparison of calculated dissociation energies (D e in eV) with experimental thermochemical data.

Generic image for table
Table II.

Comparison of fundamental vibrational frequencies of H2O() with experimental band origins (in cm−1).a

Generic image for table
Table III.

Comparison of calculated energies of the lowest para and ortho rotational states of H2O() with experimental values (in cm−1).

Generic image for table
Table IV.

Comparison of the calculated absorption peaks with experimental results (in nm).

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/content/aip/journal/jcp/136/3/10.1063/1.3676725
2012-01-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3676725
10.1063/1.3676725
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