✦ LIBER ✦

Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory

✍ Scribed by Schreckenbach, Georg; Ziegler, Tom

Book ID: 120655162
Publisher: American Chemical Society
Year: 1997
Tongue: English
Weight: 273 KB
Volume: 101
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp963060t

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculation of NMR Shielding Tensors Usi

Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

✍ Schreckenbach, Georg; Ziegler, Tom 📂 Article 📅 1995 🏛 American Chemical Society 🌐 English ⚖ 714 KB

Calculation of 125 Te Chemical Shifts Us

Calculation of 125 Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory

✍ Ruiz-Morales, Yosadara; Schreckenbach, Georg; Ziegler, Tom 📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 209 KB

Comparison of NMR Shieldings Calculated

Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals

✍ Rauhut, Guntram; Puyear, Steve; Wolinski, Krzysztof; Pulay, Peter 📂 Article 📅 1996 🏛 American Chemical Society 🌐 English ⚖ 335 KB

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

Density Functional Calculations of Elect

Density Functional Calculations of Electronic g -Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

✍ Malkina, Olga L.; Vaara, Juha; Schimmelpfennig, Bernd; Munzarová, Markéta; Malki 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 144 KB

An improved scheme for the calculation o

An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory

✍ Skachkov, Dmitry; Krykunov, Mykhaylo; Ziegler, Tom 📂 Article 📅 2011 🏛 NRC Research Press 🌐 French ⚖ 558 KB