A model proton-transfer system in the condensed phase: NH 4+ OOH-, a crystal with short intermolecular H-bonds

Keyphrases

• 3D Network 20%
• Ammonium Ion 100%
• Broadband Absorption 20%
• Condensed Phase 100%
• CPMD Simulations 20%
• G-levels 20%
• H-bond Energy 20%
• Infinite Chain 20%
• Intermolecular H-bond 100%
• IR Spectra 40%
• Local Minima 20%
• Molecular Dynamics Simulation Study 20%
• Oxygen Atom 20%
• Periodic Boundary Conditions 20%
• Plane-wave Basis Set 20%
• Proton 60%
• Proton Dynamics 20%
• Proton Transfer 100%
• Short Hydrogen Bond 20%
• Single Crystal X-ray 20%
• Transfer System 100%

Chemistry

• Ammonium Ion 33%
• Bond Energy 33%
• Condensed Phase 100%
• Crystal Structure 33%
• Density Functional Theory 33%
• Hydrogen Bonding 33%
• IR Spectrum 66%
• Molecular Dynamics 33%
• Oxygen Atom 33%
• Periodic Boundary Condition 33%
• Plane Wave 33%
• Proton Transfer 100%
• Single Crystalline Solid 33%
• Space Group 66%