Ab Initio Calculation of the Lowest Singlet and Triplet Excited States of the N2 Molecule

Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N2 into the N(4S) + N(2D) and N(4S) + N(2P) product channels

“…Quantum chemical calculations have accompanied experiments in interpretation of the electronic structure of N 2 in many directions: vibronic states energies and composition, 46,47 nature of electronic transitions 48,49 and band complexes. 50,51 The potential energy curves were studied in detail [52][53][54][55][56][57][58][59] as well as the spin-orbit 56 and nonadiabatic couplings. 60 Nowadays the quantum dynamical approaches [61][62][63][64] have reached a level where they can offer a computational tool which allowed us to follow the time-evolution of an electronic wave packet travelling in the forest of electronic states, beyond the states directly accessed from the ground electronic state.…”

Recombination of N Atoms in a Manifold of Electronic States Simulated by Time-Reversed Nonadiabatic Photodissociation Dynamics of N2

“…Toward these developments, we discuss a complementary computational approach to photodissociation dynamics. It is here applied to molecular nitrogen, N 2 , in the VUV region, − for which very detailed experimental studies of the branching into different electronic exit channels are available. − …”