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 configuration interaction study of the B- and C-band photodissociation of methyl iodide
Rent:
Rent this article for
USD
10.1063/1.3532926
/content/aip/journal/jcp/134/4/10.1063/1.3532926
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3532926

Figures

Image of FIG. 1.
FIG. 1.

Computed potential energy curves along the stretch coordinate for the low-lying states of I: states—filled circles, states—pluses, and E states—open circles and crosses ( group notation). Crosses correspond to the Ω = 2 states in the group, open circles to Ω = 1. The Λ − S notation () designates groups of the SO split states.

Image of FIG. 2.
FIG. 2.

Calculated potential energy curves for the excited states of I relevant to the B- and C-band absorption and predissociation. The group notation is used. The states are shown in red, —in green, Ω = 1—in blue, and Ω = 2—in black (see text). The lowest four vibrational levels are shown for the and states.

Image of FIG. 3.
FIG. 3.

Calculated electric-dipole moments for the perpendicular transitions. The symbols show the calculated points and the curves correspond to polynomial fits.

Image of FIG. 4.
FIG. 4.

Calculated electric-dipole moment for the parallel 3 transitions. The crosses are the calculated points and the curve is the polynomial fit.

Tables

Generic image for table
Table I.

Technical details of the LSC–SO–CI calculations in symmetry at a

Generic image for table
Table II.

Calculated and experimental spectroscopic constants (transition energies , bond lengths , and vibrational frequencies ) for the lowest Rydberg states of I. All values given without references are obtained in the present study. The vertical excitation energies for the repulsive states are calculated at = 4.04 .

Loading

Article metrics loading...

/content/aip/journal/jcp/134/4/10.1063/1.3532926
2011-01-25
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio configuration interaction study of the B- and C-band photodissociation of methyl iodide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3532926
10.1063/1.3532926
SEARCH_EXPAND_ITEM