Nonadiabatic wave packet dynamics of NO2 on the X̃ 2A′/Ã 2A′ conical intersection

摘要: The NO2 optical spectrum and wave packet dynamics are deeply influenced by the conical intersection between first two adiabatic potentials X 2A′ A 2A′ (ν1,ν2) Fermi resonance of upper electronic state 2B2. By considering a Franck–Condon excitation, we have expanded in basis nonadiabatic eigenstates studied quantum on coupled potentials. We calculated time evolution survival probability different initial packets, populations diabatic states vibrational ones, energy distribution among various degrees freedom, average position, density. is mainly created or potential, jumps three times up to about 58 fs, whose oscillate with period close that 2B2 bending mode, but it passes almost monotonically ground state,...