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.
Ab initio study of the photodissociation
Rent:
Rent this article for
USD
10.1063/1.2939250
/content/aip/journal/jcp/128/23/10.1063/1.2939250
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2939250

Figures

Image of FIG. 1.
FIG. 1.

PECs for the low-lying states of calculated without SO coupling: -filled circles, -open circles, -open triangles, -filled triangles, -squares, -pluses.

Image of FIG. 2.
FIG. 2.

Calculated PECs for the states of relevant to the -band photodissociation: -filled circles, -open circles. Dashed vertical lines indicate the classical FC region.

Image of FIG. 3.
FIG. 3.

Calculated PECs for the states of converging to the dissociation limits: -filled circles, -crosses, -open circles, -pluses.

Image of FIG. 4.
FIG. 4.

Electric dipole moments calculated for the ground state: Line - this work, crosses- Ref. 14.

Image of FIG. 5.
FIG. 5.

Electric dipole moments calculated for parallel transitions from the ground state to the (filled circles), (crosses), and (open circles) states. The inset shows the , transition moments in the entire range of calculated distances.

Image of FIG. 6.
FIG. 6.

Electric dipole moments calculated for perpendicular transitions from the ground state to the (filled circles), (open circles), and (crosses) states.

Image of FIG. 7.
FIG. 7.

Calculated partial absorption spectra for transitions from , to the (solid line) and (dashed line) states.

Image of FIG. 8.
FIG. 8.

Calculated partial absorption spectra for transitions from , to the , , , , and states in the low-energy part of the band.

Image of FIG. 9.
FIG. 9.

Calculated branching ratio for the -band photodissociation.

Tables

Generic image for table
Table I.

Technical details of the LSC-SO-CI calculations of at . The numbers of selected spin-adapted functions (SAFs) and values are given for . SAFTOT designates the total number of generated, SAFSEL-the number of selected SAFs, -the sums of squared coefficients for all reference configurations. and refer to the number of reference configurations and roots treated, respectively.

Generic image for table
Table II.

Calculated and experimental spectroscopic constants of (transition energies , bond lengths , and vibrational frequencies ). All values given without references are obtained in the present study. The vertical excitations energies for the repulsive states are calculated at .

Generic image for table
Table III.

Calculated parameters for the partial absorption spectra of the -band. stands for maximal values of the extinction coefficients, stands for excitation energies at which are reached, and FWHM stands for full width at half maximum. The second lines for the , , and states give parameters for the higher-lying maxima in their partial spectra (see text and Fig. 8).

Loading

Article metrics loading...

/content/aip/journal/jcp/128/23/10.1063/1.2939250
2008-06-19
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio study of the KrH+ photodissociation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2939250
10.1063/1.2939250
SEARCH_EXPAND_ITEM