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An ab initio study of the photodissociation. II. Transition moments and vibrational state control of the quantum yields
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10.1063/1.2736696
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Affiliations:
1 Fachbereich C—Theoretische Chemie, Bergische Universität Wuppertal, Gaußstr. 20, D-42097 Wuppertal, Germany
a) Author to whom correspondence should be addressed. Electronic mail: alexeev@uni-wuppertal.de
J. Chem. Phys. 126, 234103 (2007)
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## Figures

FIG. 1.

Calculated dipole moments for the , , and states of . Data calculated without spin-orbit coupling: ●, ; 엯, ; +, ; including spin-orbit coupling: ×, .

FIG. 2.

Calculated electric-dipole moment for the transition in : ×, LSC-SO-CI (dashed line, fitting); ●, MR-SO-CI (dotted line, fitting); solid line, the averaged value (see text). The dotted vertical line corresponds to the ground state equilibrium geometry.

FIG. 3.

Calculated electric-dipole moments for the , transitions in : 엯, (solid line, fitting); ×, (dashed line, fitting). The dotted vertical line corresponds to the ground state equilibrium geometry.

FIG. 4.

Calculated partial absorption spectra for transitions from , to the , , and states and the total absorption spectrum of the band: Dash-dotted line, calculated; solid line, calculated including adjustments (see text); points, experimental data (see the inset in the figure).

FIG. 5.

quantum yields (solid line) calculated including adjustments (see text) in comparison with experimental results (points, for references see the inset in the figure).

FIG. 6.

Calculated partial absorption spectra for transitions from , to the , , and states and the total absorption spectrum.

FIG. 7.

Calculated partial absorption spectra for transitions from , to the , , and states and the total absorption spectrum.

FIG. 8.

quantum yields calculated for excitation from , (solid line), 1 (dashed line), and 2 (dotted line).

FIG. 9.

Total absorption spectrum of the band calculated for temperatures (dashed line), (dotted line), (solid line), and (dash-dotted line).

FIG. 10.

quantum yields calculated for temperatures (dashed line), (dotted line), (solid line), and (dash-dotted line) in comparison with experimental results (points, for references see the inset in the figure).

## Tables

Table I.

Technical details of the LCS-SO-CI calculations in symmetry at . The numbers of selected SAFs are given for and . SAFTOT designates the total number of generated SAFs, SAFSEL denotes the number of selected SAFs, and and refer to the number of reference configurations and roots treated, respectively.

Table II.

The calculated transition moment (in debye).

Table III.

Calculated characteristics for the partial and total absorption spectra of the band in comparison with the experimental data.

Table IV.

Calculated quantum yield values for the photodissociation in the band in comparison with the experimental data.

Table V.

Comparison of relevant absorption properties of HI and .

/content/aip/journal/jcp/126/23/10.1063/1.2736696
2007-06-15
2014-04-17

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