Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field

Keyphrases

• Electronic Structure 100%
• Ab Initio Calculations 100%
• Vibrational States 100%
• Vibrational Self-consistent Field 100%
• Polyatomic System 100%
• Vibrational Spectroscopy 40%
• Vibrational Excitation 20%
• Wave Function 20%
• Energy Function 20%
• First-principles Calculations 20%
• Hydrogen Peroxide 20%
• Computational Resources 20%
• Potential Energy Surface 20%
• Vibrational Frequencies 20%
• Polyatomic Molecules 20%
• Integration Method 20%
• Field Approach 20%
• Self-consistent Field Methods 20%
• Mode Calculation 20%
• Vibrational Energy 20%

Chemistry

• Electronic State 100%
• Ab Initio Calculation 100%
• Vibrational State 100%
• electronics 100%
• vibrational spectroscopy 66%
• First Principle 33%
• Potential Energy Surface 33%
• Vibrational Frequency 33%
• Normal Modes 33%
• Hartree-Fock Calculation 33%
• Vibrational Excitation 33%
• Wave Function 33%
• Vibrational Energy 33%