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Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole
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10.1063/1.3175799
/content/aip/journal/jcp/131/2/10.1063/1.3175799
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3175799

Figures

Image of FIG. 1.
FIG. 1.

(a) Atomic numbering scheme and (b) the ring-puckered ring-opened CI in pyrrole.

Image of FIG. 2.
FIG. 2.

(a) Energy gradient difference and (b) nonadiabatic coupling vector for the ring-puckered ring-opened CI. (c) Ground state PES in the neighborhood of the CI. Energy in eV relative to global minimum.

Image of FIG. 3.
FIG. 3.

CN distance after (a) 40 fs and (b) 80 fs for calculations with an initial kinetic energy of 1.89 eV and dynamics performed at different computational levels. CN distance after (c) 40 fs and (d) 80 fs for calculations with different initial energies and dynamics performed at the SA-2-CASSCF(6,6)/ level.

Image of FIG. 4.
FIG. 4.

Different reaction products according to the dynamics calculations with 1.89 eV initial kinetic energy at the SA-2-CASSCF(6,6)/ level.

Image of FIG. 5.
FIG. 5.

distance vs time at (a) the SA-2-CASSCF(6,6)/ and (b) the GVB-PP-CASSCF(6,5)/ levels.

Image of FIG. 6.
FIG. 6.

Average value and standard deviation of (a) , (b) , and (c) bond distances of trajectories resulting in pyrrole, biradical chain, and computed at the GVB-PP-CASSCF(6,5)/ level. (d) Maximum value among the , , and bonds in the cyclopropene fragment of the productive subset at the GVB-PP-CASSCF(6,5)/ level.

Image of FIG. 7.
FIG. 7.

CN distance after 40 fs with indication of the final product computed at the SA-2-CASSCF(6,6)/ level using random initial conditions.

Tables

Generic image for table
Table I.

Fraction of photoproducts other than pyrrole for different methods.

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/content/aip/journal/jcp/131/2/10.1063/1.3175799
2009-07-14
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3175799
10.1063/1.3175799
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