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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
/content/aip/journal/jcp/126/23/10.1063/1.2736696
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/23/10.1063/1.2736696

Figures

Image of FIG. 1.
FIG. 1.

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

Image of FIG. 2.
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.

Image of FIG. 3.
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.

Image of FIG. 4.
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).

Image of FIG. 5.
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).

Image of FIG. 6.
FIG. 6.

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

Image of FIG. 7.
FIG. 7.

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

Image of FIG. 8.
FIG. 8.

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

Image of FIG. 9.
FIG. 9.

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

Image of FIG. 10.
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

Generic image for table
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.

Generic image for table
Table II.

The calculated transition moment (in debye).

Generic image for table
Table III.

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

Generic image for table
Table IV.

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

Generic image for table
Table V.

Comparison of relevant absorption properties of HI and .

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/content/aip/journal/jcp/126/23/10.1063/1.2736696
2007-06-15
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An ab initio study of the CH3I photodissociation. II. Transition moments and vibrational state control of the I* quantum yields
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/23/10.1063/1.2736696
10.1063/1.2736696
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