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High-harmonic-generation spectra of HCN: A time-dependent density-functional-theory study

Xi Chu

  • Department of Chemistry and Biochemistry, The University of Montana, Missoula, Montana 59812, USA

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Phys. Rev. A 108, 013116 – Published 24 July, 2023

DOI: https://doi.org/10.1103/PhysRevA.108.013116

Abstract

This study examines the high-harmonic-generation spectra of hydrogen cyanide, focusing on the contrast between even and odd harmonics and their emissions under two opposite laser-molecule orientations. At lower energies, the emissions are higher when the potential energy of the hydrogen side is lowered, while at higher energies, the emissions are more pronounced when the potential energy of the nitrogen side is reduced. When the laser polarization aligns parallel to the molecular axis, the combined contributions of the σ and π orbitals result in a two-electron process, leading to varied intensity ratios between even and odd harmonics that a single active electron model cannot adequately explain.

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Outline

Information

Phys. Rev. A 108, 013116– Published 24 July, 2023
  • Received 23 January 2023
  • Revised 17 April 2023
  • Accepted 11 July 2023
Article part of CHORUS
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