First-principles study of the role of interconversion between NO ₂, N ₂O ₄, cis- ONO-NO ₂, and trans -ONO-NO ₂ in chemical processes

Keyphrases

• Chemical Processes 100%
• First-principles Study 100%
• Interconversion 100%
• N 2O 100%
• NO 2 100%
• CCSD(T) 20%
• Hydrolysis 13%
• Ab Initio Methods 6%
• Gas Phase 6%
• Quantum Mechanical 6%
• Recombination 6%
• Density Functional Theory 6%
• Isomerization 6%
• Bond Formation 6%
• Barrier Height 6%
• Formation Process 6%
• Resonance Energy 6%
• Asymptotic Behavior 6%
• B3LYP 6%
• Hydrazine 6%
• Reference Function 6%
• Recombination Reactions 6%
• Quantum Mechanical Study 6%
• Dissociation Threshold 6%
• NO2 Gas 6%
• Nitrogen Tetroxide 6%
• Isotopic Oxygen Exchange 6%
• Hypergolicity 6%

Chemistry

• First Principle 100%
• dimer 100%
• formation 66%
• Enzymatic Hydrolysis 66%
• Density Functional Theory 33%
• Møller-Plesset Perturbation Theory 33%
• CCSD 33%
• DFT-B3LYP Calculation 33%
• Calculation Method 33%
• Resonance Energy 33%
• Isomerization 33%