AUTHOR=Chen Yang , Lin Xiaohe , Xiao Lidan , Li Zijian , Zhang Songbin , Cheng Yongjun , Wu Yong , Yan Bing 

TITLE=The radiative association of PO/PH+ and the photodissociation of PH+

JOURNAL=Frontiers in Astronomy and Space Sciences

VOLUME=11

YEAR=2024

URL=https://www.frontiersin.org/journals/astronomy-and-space-sciences/articles/10.3389/fspas.2024.1335464

DOI=10.3389/fspas.2024.1335464

ISSN=2296-987X

ABSTRACT=<p>The potential energy curves (PECs) and transition dipole moments (TDMs) of PH<sup>+</sup> and PO are computed with the multireference configuration interaction method, and the cross-sections for the radiative association (RA) of PH<sup>+</sup> and PO, which is the most efficient way to form the ground states, are presented via the quantum mechanical (QM) theory and computed using <italic>ab initio</italic> molecular data. The thermal rate coefficients are also expressed and fitted with the standard formula <inline-formula id="inf1"><mml:math id="m1" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>k</mml:mi><mml:mrow><mml:mfenced open="(" close=")" separators="|"><mml:mrow><mml:mi>T</mml:mi></mml:mrow></mml:mfenced></mml:mrow><mml:mo>=</mml:mo><mml:mi>A</mml:mi><mml:msup><mml:mrow><mml:mfenced open="(" close=")" separators="|"><mml:mrow><mml:mfrac><mml:mrow><mml:mi>T</mml:mi></mml:mrow><mml:mrow><mml:mn>300</mml:mn></mml:mrow></mml:mfrac></mml:mrow></mml:mfenced></mml:mrow><mml:mi>α</mml:mi></mml:msup><mml:msup><mml:mi>e</mml:mi><mml:mrow><mml:mo>−</mml:mo><mml:mfrac><mml:mrow><mml:mi>β</mml:mi></mml:mrow><mml:mrow><mml:mi>T</mml:mi></mml:mrow></mml:mfrac></mml:mrow></mml:msup></mml:mrow></mml:math></inline-formula> in the range of 10 K–15,000 K. Meanwhile, the photodissociation, that is the inverse process of RA for PH<sup>+</sup>, is also studied, including eight photodissociation channels for the computation of state-resolved cross-sections. Careful comparisons with the Leiden Observatory database are made. Considering the cross-sections mentioned above, the local thermodynamic equilibrium cross-sections at the temperatures of 0, 500, 1,000, and 2,000 K are also shown. We expect the results to be helpful for studies of phosphorus chemistry in the interstellar medium and planetary atmospheres.</p>