Single- and Three-Photon Ionization of N 2 $$ {N}_2 $$ in Presence of Fano Resonances

IF 3.4 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2025-03-11 DOI:10.1002/jcc.70067

Vinay Pramod Majety, Armin Scrinzi

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Abstract

We report single- and three-photon ionization cross-sections of the $N_{2}$ molecule in the region of the Hopfield series of doubly excited states. Results are obtained by solving the time-dependent Schrödinger equation in a hybrid basis combining neutral and ionic CI states with a fully numerical basis. Contributions to the spectrum during and after the interaction are obtained using the tSurff and iSurf methods. Calculations at arbitrary molecular orientation and details of the spectral calculation are presented. For single-photon ionization synchrotron data is reproduced. For three-photon ionization we find a pronounced change of resonance line shape when going from single- to three-photon transitions.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.