Concepedia

Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method

N. Sundaraganesan, C. Meganathan, B. Dominic Joshua, P. Mani, Anitha D. Jayaprakash

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2008 · 95 citations · 40 references

DOI

Concepts

References

40

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +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 · 100.1K citations

, , +17

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

, , +16

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

, , +11

Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.3K citations

, , +12