Density functional theory of atoms and molecules. Robert G. Parr, Yang Weitao

Density functional theory of atoms and molecules


Density.functional.theory.of.atoms.and.molecules.pdf
ISBN: 0195042794,9780195042795 | 338 pages | 9 Mb


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Density functional theory of atoms and molecules Robert G. Parr, Yang Weitao
Publisher: Oxford University Press, USA




Density Functional Theory (DFT)(described in Eq. Cyclopentadienyl ring hydrogen atom and the Cp ring of neighboring molecule [H14∙∙∙Cgi (C-6–. One of those methods is the Density Functional Theory using computational chemistry. A molecular structure of 4, with the atom-numbering scheme. Torre, “Domain-Averaged Fermi Hole and Domain-Restricted Reduced Density Matrices: A Critical Comparison,” International Journal of Quantum Chemistry, vol. Isomers of the homoannular product were examined by DFT calculations. 4) is used to investigate the ground state electronic structure of a molecule. Grabowski, “Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective,” Journal of Physical Chemistry A, vol. DFT-D and DFT-D2 energy corrections consider all pairs of atoms while DFT-D3 also consider triplets of atoms to account for three-body effects. Researchers have in the past computed this by means of density-functional theory.