𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Difficulties in the calculation of electron spin resonance parameters using density functional methods

✍ Scribed by H.U. Suter; V. Pleß; M. Ernzerhof; B. Engels

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
702 KB
Volume
230
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules.

Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the functionais used and the system under consideration. With respect to spin density calculations the functionaf of Lee, Yang and Parr with Be&e-s exchange functional (BLIP) is found to give good results for the heavier center of the CH and the NH molecule, while the spin densities ofother moiecutes such as OH, H2CN, H&O*, NO and O2 deviate considerably from experimental and/or other theoretical resutts (309/o-60%). In cases where the singly occupied orbital can contribute to the isotropic hyperfne coupling constants, accurate results are obtained. The reason for this is analyzed.

📜 SIMILAR VOLUMES

Accurate calculation of core-electron bi
Accurate calculation of core-electron binding energies by the density-functional method
✍ Delano P. Chong 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 332 KB

Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation

The performance of hybrid density functi
The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons
✍ Ola B. Lutnæs; Torgeir A. Ruden; Trygve Helgaker 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB 👁 1 views

Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the

Calculation of electronic g-tensors for
Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators
✍ Martin Kaupp; Roman Reviakine; Olga L. Malkina; Alexei Arbuznikov; Bernd Schimme 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 120 KB

We report the first implementation of the calculation of electronic g-tensors by density functional methods with hybrid functionals. Spin-orbit coupling is treated by the atomic meanfield approximation. g-Tensors for a set of small main group radicals and for a series of ten 3d and two 4d transition

Energetics of reactions involving radica
Energetics of reactions involving radical species in solution: Calculation of relative electrode potentials for nitroimidazoles using density functional and continuum methods
✍ Jonathan D. Wright; Christopher A. Reynolds 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 799 KB

Nonlocal density functional calculations and a semiempirical modified Born method for computing free energies of hydration were used to calculate the electrode potentials for a series of nitroimidazoles to a mean accuracy of about 80 mV. The density functional calculations used the nonlocal Becke '8