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Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods
Vaida Arcisauskaité, Stefan Knecht,
Stephan P. A. Sauer
,
Lars Bo Stegeager Hemmingsen
Department of Chemistry
10
Citations (Scopus)
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Dive into the research topics of 'Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods'. Together they form a unique fingerprint.
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Chemical Compounds
Bond Length
42%
Density Functional Theory
30%
Electric Field Gradient
100%
Electron Particle
13%
Hamiltonian
56%
Ligand
32%
Molecular Orbital
68%
Molecule
8%
Orbital
61%
Spin-Orbit Coupling
30%
Physics & Astronomy
approximation
39%
atoms
9%
cancellation
9%
density functional theory
21%
deviation
6%
electric fields
43%
electrons
3%
functionals
17%
gradients
48%
inclusions
7%
ligands
28%
mercury compounds
17%
molecular orbitals
74%
molecules
4%
nuclei
6%
orbitals
19%
orbits
6%
performance
4%
predictions
5%
projection
7%
scalars
6%
scaling
6%
tensors
7%