AUTHOR=Minaev B F., Panchenko O O., Minaeva V A., Ågren H 

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

JOURNAL=Frontiers in Chemistry

VOLUME=10

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.1005684

DOI=10.3389/fchem.2022.1005684

ISSN=2296-2646

ABSTRACT=<p>Triplet excited states of the N<sub>2</sub> 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 <inline-formula id="inf1"><mml:math id="m1" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:mn>1</mml:mn><mml:mn>3</mml:mn></mml:msup><mml:msubsup><mml:mi>Σ</mml:mi><mml:mi>g</mml:mi><mml:mo>−</mml:mo></mml:msubsup><mml:mo>←</mml:mo><mml:msup><mml:mrow><mml:mtext> </mml:mtext><mml:mi>A</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msup><mml:msubsup><mml:mi>Σ</mml:mi><mml:mi>u</mml:mi><mml:mo>+</mml:mo></mml:msubsup></mml:mrow></mml:math></inline-formula> band, which is strongly prohibited by the (+|−) selection rule, the new spin-induced magnetic <inline-formula id="inf2"><mml:math id="m2" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:msup><mml:mi>B</mml:mi><mml:mo>′</mml:mo></mml:msup><mml:mn>3</mml:mn></mml:msup><mml:msubsup><mml:mi>Σ</mml:mi><mml:mi>u</mml:mi><mml:mo>−</mml:mo></mml:msubsup><mml:mo>←</mml:mo><mml:mo> </mml:mo><mml:msup><mml:mi>A</mml:mi><mml:mn>3</mml:mn></mml:msup><mml:msubsup><mml:mi>Σ</mml:mi><mml:mi>u</mml:mi><mml:mo>+</mml:mo></mml:msubsup></mml:mrow></mml:math></inline-formula> transition, magnetic and electric quadrupole transitions for the B<sup>3</sup>Π<sub>g</sub><inline-formula id="inf3"><mml:math id="m3" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msup><mml:mrow><mml:mo>← </mml:mo><mml:mi>X</mml:mi></mml:mrow><mml:mn>1</mml:mn></mml:msup><mml:msubsup><mml:mi>Σ</mml:mi><mml:mi>g</mml:mi><mml:mo>+</mml:mo></mml:msubsup></mml:mrow></mml:math></inline-formula> Wilkinson band, and the Lyman–Birge–Hopfield a<sup>1</sup>Π<sub>g</sub> ← X<sup>1</sup>Σ<sub>g</sub> transition. Also, two other far-UV singlet–singlet quadrupole transitions are calculated for the first time, namely, the Dressler–Lutz a"<sup>1</sup>Σ<sub>g</sub><sup>+</sup>–X<sup>1</sup>Σ<sub>g</sub><sup>+</sup> and the less studied z<sup>1</sup>Δ<sub>g</sub>–X<sup>1</sup>Σ<sub>g</sub><sup>+</sup> weak transitions.</p>