The role of nonbond and charge flux in hydrogen bond interactions. The effect on structural changes and spectral shifts in water dimer

Keyphrases

• Atomic Parameters 33%
• Charge Distribution 33%
• Charge Flux 100%
• Formaldehyde 33%
• Formamide 33%
• Functional Form 33%
• General Mechanism 33%
• Hessian Matrix 33%
• Hydrogen Bonding Interaction 100%
• Hydrogen-bonded Dimers 33%
• Intermolecular Potential Energy Surface 33%
• Internal Charge 33%
• IR Shift 33%
• Matrix Elements 33%
• Molecular Systems 33%
• Non-bonded Interactions 33%
• Nonbonded 33%
• OH Bond 33%
• Pairwise Decomposition 33%
• Parametrized 33%
• Point Charge 33%
• Potential Energy Surface 33%
• Repulsion 33%
• Spectral Changes 33%
• Spectral Shift 100%
• Structural Change 100%
• Van Der Waals 33%
• Water Dimer 100%
• Water Molecule 33%

Engineering

• Energy Surface 100%
• Functional Form 50%
• Hessian Matrix 50%
• Internals 50%
• Matrix Element 50%
• Monomer 50%
• Potential Energy 100%

Chemical Engineering

• Dimer 100%