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Ab initio configuration interaction study of the B- and C-band photodissociation of methyl iodide
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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.


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 .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio configuration interaction study of the B- and C-band photodissociation of methyl iodide