(a) Atomic numbering scheme and (b) the ring-puckered ring-opened CI in pyrrole.
(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.
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.
Different reaction products according to the dynamics calculations with 1.89 eV initial kinetic energy at the SA-2-CASSCF(6,6)/ level.
distance vs time at (a) the SA-2-CASSCF(6,6)/ and (b) the GVB-PP-CASSCF(6,5)/ levels.
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.
CN distance after 40 fs with indication of the final product computed at the SA-2-CASSCF(6,6)/ level using random initial conditions.
Fraction of photoproducts other than pyrrole for different methods.
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