Charge transfer in the Cl-CO cluster induced by core ionization

Area of Science:

• Quantum Chemistry
• Molecular Spectroscopy
• Surface Science

Background:

• Core ionization spectra provide insights into electronic structure.
• Anion-molecule clusters offer a unique environment to study chemical interactions.
• Charge-transfer processes can significantly alter spectral features.

Purpose of the Study:

• Investigate charge-transfer screening in Cl-CO anion-molecule clusters during core ionization.
• Compare O1s and C1s core-ionization spectra to understand electronic effects.
• Analyze the sensitivity of core-ionization spectra to molecular identity.

Main Methods:

• Ab initio calculations were employed to simulate core-ionization spectra.
• Focus on charge-transfer screening mechanisms.
• Comparative spectral analysis of O1s and C1s ionization.

Main Results:

• Charge-transfer processes are efficient in Cl-CO, driven by the CO pi* orbital.
• Core ionization spectra deviate from the quasiparticle picture due to charge transfer.
• Distinct differences observed between O1s and C1s spectra, linked to pi* orbital localization on carbon.
• Cl-CO and Cl-H2O clusters show spectra sensitive to the molecular species.

Conclusions:

• Charge-transfer screening profoundly influences core-ionization spectra in anion-molecule systems.
• The localization of the accepting orbital dictates spectral differences.
• Core-ionization spectroscopy of anion-molecule clusters is a sensitive probe of molecular interactions.