Ab initio vibrational calculations for H₂SO₄ and H₂SO₄·H₂O: Spectroscopy and the nature of the anharmonic couplings

Keyphrases

• Sulfuric Acid 100%
• Anharmonic Coupling 100%
• Vibrational Calculations 100%
• Vibrational Frequencies 40%
• Overtone 40%
• Potential Surface 40%
• Harmonic Approximation 40%
• Vibrational Self-consistent Field 40%
• Possible Mechanisms 20%
• Coupling Interaction 20%
• Vibrational Modes 20%
• Vibrational Energy 20%
• OH Stretching 20%
• Ab Initio MP2 20%
• Surface Point 20%
• Anharmonic Effect 20%
• Self-consistent Field Methods 20%
• Internal Flow 20%

Chemistry

• Vibrational Frequency 100%
• Surface Potential 100%
• Møller-Plesset Perturbation Theory 100%
• Sulfuric Acid 100%
• Vibrational Energy 50%
• Normal Modes 50%
• Hartree-Fock Calculation 50%