Ab initio investigation of the structure and spectroscopy of hydronium-water clusters

Keyphrases

• Hydronium 100%
• Water Cluster 100%
• Ab Initio Investigations 100%
• B3LYP 60%
• Eigen 40%
• Vibrational Spectra 40%
• Charge-separated 40%
• Hydronium Ion 40%
• Minimum Energy 20%
• Low Temperature 20%
• Absorption Spectra 20%
• OH Groups 20%
• High Barrier 20%
• CASPT2 20%
• Vertical Electronics 20%
• Electronic Excitation Energy 20%
• Complete Active Space Self-consistent Field (CASSCF) 20%
• Excess Electron 20%
• Energy Range 20%
• Electronic Spectra 20%
• Metastable Species 20%
• Hydrated Electron 20%
• Localized Electrons 20%
• B3LYP Level 20%
• Ab Initio MP2 20%
• Kinetic Stability 20%
• Electron Cloud 20%
• Water Network 20%
• Neutral Radical 20%
• Zundel 20%
• Protonated Water Clusters 20%
• Radiation Chemistry 20%
• Free OH 20%
• Energy State 20%
• Transition State Structure 20%

Chemistry

• Møller-Plesset Perturbation Theory 100%
• DFT-B3LYP Calculation 100%
• Spectroscopy 100%
• Vibrational Spectra 100%
• Energy State 50%
• Electronic Excitation 50%
• CASSCF Calculation 50%
• Radiation Chemistry 50%
• Transition State Structure 50%
• Hydrogen 50%
• stability 50%
• electronics 50%
• Absorption Spectra 50%