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Current Densities and Nucleus‐Independent Chemical Shift Maps from Reciprocal‐Space Density Functional Perturbation Theory Calculations
Author(s) -
Sebastiani Daniel
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500438
Subject(s) - reciprocal lattice , pseudopotential , density functional theory , fourier transform , chemistry , carbon nanotube , condensed matter physics , molecular physics , chemical physics , physics , computational chemistry , materials science , quantum mechanics , nanotechnology , diffraction
A method to calculate condensed‐matter nucleus independent chemical shift maps (NICS maps) from first principles in the framework of density functional theory is presented. I use a pseudopotential plane‐wave approach in which the electronic current density and the NICS map are obtained from an inverse Fourier transformation of the induced magnetic field represented in reciprocal space (G space). Due to its intrinsically periodic description, the method is suitable for isolated molecules (by using a supercell technique) and for condensed‐phase systems like solids. The periodic NICS method was applied to hydrogen‐bonded calixhydroquinone nanotubes, crystalline graphite, and two carbon nanotube systems.