Photodissociation dynamics of N 3

Abstract

The photodissociation dynamics of N3+ excited from its (linear) 3ςg-/(bent) 3A″ ground to the first excited singlet and triplet states is investigated. Three-dimensional potential energy surfaces for the 1A′, 1A″, and 3A′ electronic states, correlating with the 1Δg and 3Πu states in linear geometry, for N3+ are constructed using high-level electronic structure calculations and represented as reproducing kernels. The reference ab initio energies are calculated at the MRCI+Q/aug-cc-pVTZ level of theory. For following the photodissociation dynamics in the excited states, rotational and vibrational distributions P(v′) and P(j′) for the N2 product are determined from vertically excited ground sta..