Ab initio study on the oxidation of NCN by O (³P): Prediction of the total rate constant and product branching ratios

Keyphrases

• Temperature Range 100%
• Ab Initio Study 100%
• Product Branching Ratios 100%
• O(3P) 100%
• Singlet 100%
• MRCI+Q 100%
• UB3LYP 100%
• Rayleigh 50%
• Cm(III) 50%
• Branching Ratio 50%
• Potential Energy Surface 50%
• Dissociation Mechanism 50%
• Pressure Dependence 50%
• Low Energy 50%
• Triplet 50%
• Barrier-free 50%
• Third Order 50%
• Ab Initio Molecular Orbital 50%
• Schrdinger 50%
• Product Channel 50%
• Multi-reference Configuration Interaction Method 50%
• Davidson 50%
• High Excitation 50%
• Transition State Theory Calculations 50%
• Molecular Transitions 50%
• Energy Channels 50%
• Prompt NO 50%

Chemistry

• Rate Constant 100%
• Multireference Configuration Interaction 100%
• formation 100%
• Potential Energy Surface 33%
• Molecular Orbital 33%
• Transition State Theory 33%
• Configuration Interaction Methods 33%