Triplet state harvesting and search for forbidden transition intensity in the nitrogen molecule

• Published in: Frontiers in Chemistry
• Main Authors: Minaev, Boris, Panchenko, O. O., Minaeva, V. A., Ã…gren, Hans
• Format: Article in Journal/Newspaper
• Language: English
• Published: Uppsala universitet, Institutionen för fysik och astronomi 2022
• Subjects: triplet-singlet transitions; nitrogen molecule; Vegard-Kaplan band; Wilkinson band; Herzberg I band analog; Theoretical Chemistry; Teoretisk kemi; aurora borealis
• Online Access: http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-489258; https://doi.org/10.3389/fchem.2022.1005684

Triplet excited states of the N-2 molecule play an important role in electric discharges through air or liquid nitrogen accompanied by various afterglows. In the rarefied upper atmosphere, they produce aurora borealis and participate in other energy-transfer processes connected with atmospheric photochemistry and nightglow. In this work, we present spin-orbit coupling calculations of the intensity of various forbidden transitions, including the prediction of the electric dipole transition moment of the new 1 3 sigma g - & LARR; A 3 sigma u + band, which is strongly prohibited by the (+|-) selection rule, the new spin-induced magnetic B & PRIME; 3 sigma u - & LARR; A 3 sigma u + transition, magnetic and electric quadrupole transitions for the B-3 pi(g) & LARR; X 1 sigma g + Wilkinson band, and the Lyman-Birge-Hopfield a(1)pi(g) & LARR; X-1 sigma(g) transition. Also, two other far-UV singlet-singlet quadrupole transitions are calculated for the first time, namely, the Dressler-Lutz a "(1)sigma(g) (+)-X-1 sigma(g) (+) and the less studied z(1)& UDelta;(g)-X-1 sigma(g) (+) weak transitions.