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Photodissociation of at 157 nm: Theory suggests a pathway leading to cyclic
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Image of FIG. 1.
FIG. 1.

Trajectory of the state of (shown with large arrows) after the excitation in the Franck–Condon region and maintaining symmetry. The N–Cl distance, NNN bond angle, and energies of eight other singlet states are also shown along the trajectory. Large dots indicate the beginning and ending points of the trajectory [ level for (solid) and (dotted) states, separately].

Image of FIG. 2.
FIG. 2.

A cut in potential surfaces of low-lying doublet states in symmetry as a function of at a fixed R(N–N) of . The large black dot indicates the beginning of the trajectory (where that of Fig. 1 left off), and the large gray dots indicate the conical intersections encountered. [ level].

Image of FIG. 3.
FIG. 3.

trajectory snapshots (bold lines) started on at , and continued diabatically on at 44.1 fs, on at , and on at , until final dissociation to at about 130 fs. The corresponding conical intersections are indicated by gray dots. Energies of other states are also monitored as a function of time [ level].


Generic image for table
Table I.

Vertical excitation energies from the state of at various levels of theory, corrected for zero-point energy using frequencies.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photodissociation of ClN3 at 157 nm: Theory suggests a pathway leading to cyclic N3