Predicted IR spectra of Ti₈C₁₂ and Ti₈ C₁₂⁺

Keyphrases

• IR Spectra 100%
• Mode Split 50%
• Blue Shift 50%
• Complete Active Space Self-consistent Field (CASSCF) 50%
• Stretching Frequencies 50%
• Stretching Mode 50%
• Degenerate Modes 50%
• Jahn-Teller Distortion 50%
• Self-consistent Field Methods 50%
• Neutral Clusters 50%

Chemistry

• IR Spectrum 100%
• Cation 100%
• Hartree-Fock Calculation 50%
• Blue 50%
• CASSCF Calculation 50%
• Point Group D2d 50%
• Thr-Asp 50%