Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework

Keyphrases

• Proton 100%
• Vibrational Frequencies 100%
• Multiple Quantum Wells 100%
• Nuclear-electronic Orbital 100%
• Vibrational Excitation 37%
• Time-dependent Density Functional Theory 37%
• Expectation Values 12%
• Linear Combination 12%
• Anharmonic Effect 12%
• Quantum Mechanical 12%
• Hessian 12%
• DFT Method 12%
• Stretching Mode 12%
• Molecular Vibration 12%
• Treat-all 12%
• Nuclear Motion 12%
• All-electron 12%
• Orbital Approach 12%
• Quantum Chemistry Application 12%

Physics

• Vibrational Spectra 100%
• Density Functional Theory 100%
• Time-Dependent Density Functional Theory 50%
• Quantum Chemistry 50%
• Hydrogen 50%

Chemistry

• electronics 100%
• Vibrational Spectra 100%
• Vibrational Excitation 37%
• Density Functional Theory 25%
• Quantum Chemistry 12%
• Time-Dependent Density Functional Theory 12%
• Molecular Vibration 12%
• Hydrogen 12%