Molecular orbital calculations on the P-S bond cleavage step in the hydroperoxidolysis of nerve agent VX

Physics & Astronomy

• nerves 100%
• cleavage 90%
• molecular orbitals 87%
• solvation 57%
• continuums 25%
• parameterization 20%
• ejection 18%
• ligands 17%
• phosphorus 17%
• aqueous solutions 16%
• free energy 14%
• energy 10%
• geometry 9%
• molecules 9%
• electronics 9%

Chemical Compounds

• Molecular Orbital 80%
• Solvation 75%
• Cleavage 60%
• Pseudorotation 40%
• Molecular Orbital Method 37%
• Hypervalence 35%
• Energy Barrier 28%
• Phosphorus(.) 24%
• Gibbs Free Energy 22%
• Aqueous Solution 15%
• Energy 13%
• Ligand 12%
• Molecule 10%