DFT Analysis of Fe(H ₂O) ₆ ³⁺ and Fe(H ₂O) ₆ ²⁺ Structure and Vibrations; Implications for Isotope Fractionation

Physics & Astronomy

• fractionation 70%
• isotopes 49%
• density functional theory 43%
• continuums 41%
• vibration 37%
• vibration mode 26%
• ferric ions 21%
• hydrogen 17%
• twisting 16%
• octahedrons 15%
• isotope effect 15%
• molecules 15%
• determinants 15%
• field theory (physics) 14%
• atoms 14%
• crystals 13%
• infrared spectra 13%
• partitions 13%
• functionals 13%
• artifacts 13%
• methodology 11%
• Raman spectra 10%
• valence 10%
• gradients 9%
• evaluation 9%
• sensitivity 8%
• estimates 8%
• symmetry 8%
• metals 7%

Chemical Compounds

• Fractionation 50%
• Isotope 49%
• Density Functional Theory 35%
• Partition Function 16%
• Hydrogen 11%
• Octahedral Crystal 10%
• Valence 10%
• Raman Spectrum 9%
• Molecule 7%
• Force 7%
• Solvent 5%
• Metal 5%
• Ion 4%

Medicine & Life Sciences

• Vibration 63%
• Isotopes 62%
• Hydrogen Bonding 27%
• Coordination Complexes 17%
• Artifacts 11%
• Ions 9%