A density functional theory for studying ionization processes in water clusters

Keyphrases

• Density Functional Theory 100%
• Water Cluster 100%
• Water Dimer 100%
• Ionization Process 100%
• Proton 50%
• Generalized Kohn-Sham 50%
• Dimeric Cation 50%
• Water Pentamer 50%
• Coupled Cluster Calculations 50%
• Positive Charge 25%
• Wave Function 25%
• Water Properties 25%
• Ionization Dynamics 25%
• Time-dependent Density Functional Theory 25%
• Hydroxyl Radical 25%
• Excitation Energy 25%
• Ionization Potential 25%
• Range-separated Hybrid 25%
• Water Molecule 25%
• Coupled Cluster 25%
• Benchmark System 25%
• Low-lying 25%
• Kohn-Sham Orbitals 25%
• Orbital Energy 25%
• Pentamer 25%
• Parameter Tuning 25%
• Relative Energy 25%
• Harmonic Frequency 25%
• Range Parameter 25%
• Vibrational Structure 25%
• Equation-of-motion Coupled-cluster Theory 25%
• Zundel 25%
• Eigen 25%

Chemistry

• Density Functional Theory 100%
• dimer 100%
• Conformational Isomer 50%
• Coupled Cluster Theory 50%
• Time-Dependent Density Functional Theory 25%
• Ionization Potential 25%
• Coupled Cluster 25%
• Tetramer 25%
• Hydroxyl Radical 25%
• Wave Function 25%