Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H 3 +

Key Points

• The study aims to investigate the molecular origin of the 19.3 eV electronic excitation energy in the trihydrogen cation, H3+.
• Theoretical analysis of molecular properties
• Examination of electronic excitation states
• Investigation of antiaromatic characteristics
• Identified that antiaromatic destabilization occurs in the lowest excited states
• Determined the significance of this phenomenon in H3+
• Concluded that unique properties of H3+ arise from its electronic structure