Calculate spectroscopic properties with ADF

ADF is a popular tool to predict and understand magnetic, electric, optical and vibrational spectra. The combination of relativistic Hamiltonians and Slater orbitals with the correct asymptotic behavior yield accurate spectroscopic properties, in particular for transition metals and heavy atoms. Many properties can be calculated efficiently in parallel.

Available spectroscopic properties in ADF

• Vibrational spectroscopy
  • Infrared (IR) frequencies and intensities
  • VCD, MBH, Franck-Condon factors
  • (resonance) Raman, VROA
• Electronic spectroscopy (with time-dependent DFT)
  • UV/Vis, X-ray, NEXAFS, XANES, oscillator strengths
  • Large systems: coupled FDE, state-selective excitations
  • frequency-dependent (hyper-)polarizability (NLO)
    lifetime effects, dispersion coefficients
  • circular dichroism (CD), optical rotation (ORD)
  • magnetizibility, MCD, Verdet constant
• Nuclear Magnetic Resonance (NMR) spectroscopy
  • chemical shift, spin-spin coupling, paramagnetic NMR
• Electron paramagnetic resonance (EPR/ESR) spectroscopy
  • EPR g-tensor, hyperfine interaction (A-tensor), ZFS
• Nuclear quadropole interaction (EFG), EPR Q-tensor
• Mössbauer spectroscopy, NRVS

Research highlights modeling spectroscopic properties with ADF

	Predicting OLED phosphorescence with SOC-TDDFT Key concepts: spin-orbit coupling TDDFT, magnetic circular dichroism A. R. G. Smith, M. J. Riley, P. L. Burn, I. R. Gentle, S.-C. Lo, and B. J. Powell Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory Inorg. Chem., 51, 2821-2831 (2012).
	XANES spectra calculated with spin-orbit-coupling TDDFT Key concepts: X-ray Absorption Near-Edge Spectroscopy, core excitations, spin-orbit coupling, TDDFT I. Alperovich, G. Smolentsev, D. Moonshiram, J.W. Jurss, J.J. Concepcion, T.J. Meyer, A. Soldatov, Y. Pushkar Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst J. Am. Chem. Soc., 133 15786-15794 (2011).
	NEXAFS spectra calculated with DFT-TS Key concepts: Near-Edge X-ray Absorption Spectroscopy, core excitations, diffuse basis sets, PDOS R. De Francesco, M. Stener, and G. Fronzoni, Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges J. Phys. Chem. A, 116 2285-22894 (2012).
	Pt σ-donation induces strong relativistic effects on 29Si NMR Key concepts: spin-orbit coupling NMR, bonding analysis, NBO L. A. Truflandier, E. Brendler, J. Wagler, J. Autschbach, 29Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction Alkyl Complexes Angew. Chem. Int. Ed. 50, 255 (2011)
	A coupled TDDFT - atomistic electrodynamics model to study excitations in adsorbate-nanoparticle systems Key concepts: TDDFT, DRF, DIM/QM, Surface-enhanced Raman spectroscopy, plasmon-enhanced photochemistry S. M. Morton and L. Jensen, A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption J. Chem. Phys. 135, 134103 (2011)

More information on modeling spectroscopy with ADF

ADF-GUI: modeling spectroscopic properties
Examples:IR, (Resonance) Raman; UV/Vis, X-ray, CD, MCD; (hyper-)polarizabilities, dispersion coefficients, ORD, magnetizabilities, Verdet constants; NMR; EPR; EFG, Mössbauer

Free 30-day trial of our programs and more information

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