Photodissociation Dynamics of N⁺₃

Patra, Sarbani and San Vicente Veliz, Juan Carlos and Koner, Debasish and Bieske, Evan J. and Meuwly, Markus. (2022) Photodissociation Dynamics of N⁺₃. Journal of Clinical Physics, 156. p. 124307.

PDF - Published Version
Available under License CC BY (Attribution).


Official URL: https://edoc.unibas.ch/93162/

Downloads: Statistics Overview


The photodissociation dynamics of N+3 excited from its (linear) 3Σ−g/(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 N+3
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 state distributions. Due to the different shapes of the ground state 3A″ potential energy surface and the excited states, appreciable angular momentum j′ ∼ 60 is generated in diatomic fragments. The lifetimes in the excited states extend to at least 50 ps. Notably, results from sampling initial conditions from a thermal ensemble and from the Wigner distribution of the ground state wavefunction are comparable.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Institute of Physics
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
edoc DOI:
Last Modified:16 Feb 2023 10:17
Deposited On:16 Feb 2023 10:17

Repository Staff Only: item control page