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RESEARCH PRODUCT
First-principles calculation of electron spin-rotation tensors.
Jürgen GaussGyörgy TarczayPéter G. Szalaysubject
Curl (mathematics)symbols.namesakeChemistryQuantum electrodynamicsQuantum mechanicssymbolsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryPhysics::Classical PhysicsHamiltonian (quantum mechanics)description
Using Curl's Hamiltonian (Curl, R. F. Mol. Phys. 1965, 9, 585) first-principles calculations at the Hartree-Fock and various coupled-cluster (CC) levels based on a perturbative scheme are reported. The effects of basis-set dependence and electron correlation have been investigated by performing benchmark calculations for a set of radicals comprising 12 species and 14 electronic states. In comparison to experimental results, the electron spin-rotation tensor is obtained with a 10-15% accuracy when using the CC singles and doubles approximation and a triple-zeta quality basis set. Some improvements are seen when triple excitations are considered via the CC singles, doubles, and triples model.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-08-05 | The journal of physical chemistry. A |