First-principles calculations of anharmonic vibrational spectroscopy of large molecules

Keyphrases

• Large Molecules 100%
• Vibrational Spectroscopy 100%
• First-principles Calculations 100%
• Potential Surface 66%
• Computational Effort 33%
• Electronic Structure Calculations 33%
• Analytic Functions 33%
• Polyatomic Molecules 33%
• Vibrational Modes 33%
• Molecular Species 33%
• Potential Energy Surface 33%
• Vibrational Spectra 33%
• Surface Point 33%
• Anharmonic Vibrational Spectra 33%
• Electronic Structure Theory 33%

Chemistry

• First Principle 100%
• vibrational spectroscopy 100%
• Electronic State 66%
• Surface Potential 66%
• Vibrational Spectra 66%
• Potential Energy Surface 33%