Theoretical investigations of the proton transfer reaction in the hydrogen-bonded complex of 2-pyrimidinone with water

Chemistry

• CASSCF Calculation 40%
• Configuration Interaction Methods 20%
• Electronic State 20%
• Excited Singlet State 20%
• Excited State 20%
• Ground State 20%
• Hartree-Fock Calculation 20%
• Hartree-Fock Method 20%
• Hydrogen 100%
• k·p perturbation theory 40%
• Møller-Plesset Perturbation Theory 20%
• Potential Energy Function 20%
• Potential Energy Surface 20%
• Proton Transfer 100%
• Reaction Path 40%
• Transfer Reaction 100%
• Wave Function 20%

Keyphrases

• Excited State Potential Energy Surfaces 20%