Concepedia

Fourier transform infrared and FT-Raman spectra, assignment, ab initio, DFT and normal co-ordinate analysis of 2-chloro-4-methylaniline and 2-chloro-6-methylaniline

V. Arjunan, S. Mohan

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2008 · 102 citations · 48 references

Concepts

Fourier TransformMolecular SpectroscopyNatural SciencesSpectroscopyInfrared SpectroscopyAb InitioSpectra-structure CorrelationOrganic ChemistryNormal Co-ordinate AnalysisChemistrySpectroscopic PropertyBiophysicsSpectroscopic Method

References

48

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

Electron Density, Chemical Thermodynamics, Engineering +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.6K citations

Spectral Theory, Engineering, Scaling Factors +16

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.8K citations

Mathematical Programming, Numerical Analysis, Engineering +12