Oxidation of alkali-metal atoms with nitrous oxide: Molecular mechanisms from first principles calculations

Keyphrases

• Molecular Mechanism 100%
• Nitrous Oxide 100%
• First-principles Calculations 100%
• Potential Energy Surface 100%
• Alkali Metal Atom 100%
• CASSCF 100%
• Electronic Ground State 100%
• High Energy 50%
• Alkali Metals 50%
• MP2 Method 50%
• Reaction Channel 50%
• Na + 50%
• Vibrational Modes 50%
• Reaction Rate 50%
• Spectroscopic Observations 50%
• Conical Intersection 50%
• Avoided Crossing 50%
• Harmonic Vibrational Frequencies 50%
• Entrance Channel 50%
• Low Energy nuclear Reactions 50%
• Non-Arrhenius Behavior 50%
• Non-adiabatic Electron Tunneling 50%
• State 2A 50%
• Energy Channels 50%

Chemistry

• First Principle 100%
• Alkali Metal Atom 100%
• Nitrous Oxide 100%
• Ground State 50%
• Potential Energy Surface 33%
• CASSCF Calculation 33%
• electronics 33%
• Chemical Kinetics Characteristics 16%
• Møller-Plesset Perturbation Theory 16%
• Vibrational Frequency 16%
• Electron Transport 16%
• Potassium Ion 16%
• Alkali Metal 16%