Investigation of the resonance raman spectra and excitation profiles of a monometallic ruthenium(II) [Ru(bpy)(HAT)] complex by time-dependent density functional theory

INIS

• investigations 100%
• excitation 100%
• density functional method 100%
• time dependence 100%
• ruthenium 100%
• resonance 100%
• raman spectra 100%
• solvents 30%
• excited states 30%
• spectra 20%
• variations 20%
• water 20%
• simulation 20%
• absorption 20%
• states (energy) 20%
• charges 10%
• hybrids 10%
• comparative evaluations 10%
• metals 10%
• inclusions 10%
• approximations 10%
• ligands 10%
• bipyridines 10%
• wavelengths 10%
• vibrational band 10%
• assignments 10%
• absorption spectra 10%

Keyphrases

• Spectrum Profile 100%
• Excitation Profile 100%
• Monometallic 100%
• Raman Excitation 100%
• Excited State Energies 40%
• Excitation Frequency 40%
• Simulation Scheme 20%
• Short-time Approximation 20%
• Vibronic Theory 20%
• Intensity Pattern 20%
• 2,2′-Bipyridine 20%
• Hexaazatriphenylene 20%
• Electronic Excited States 20%
• Excitation Wavelength 20%
• Raman Properties 20%
• Charge Transfer Excitation 20%

Chemistry

• Time-Dependent Density Functional Theory 100%
• Resonance Raman Spectrum 100%
• Ruthenium 100%
• Raman Intensity 75%
• Excited State 50%
• Phase Composition 25%
• Solvent Effect 25%
• DFT-B3LYP Calculation 25%
• Absorption Spectrum 25%
• Excited Electronic State 25%
• Bipyridine 25%