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What does zfs stand for?

zfs stands for zero-field splittings


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Rhombic: For a zero-field splitting tensor with rhombic asymmetry, give both the D and the E value for each electron spin. The orientation of the tensor can be specified in the field DFrame (see below).
Population Analysis and related issues: Mulliken, Loewdin and Mayer analyses Convenient breakdown of MO populations and easy to set up fragment analysis Orbital localization via the Pipek-Mezey algorithm. Unrestricted natural orbitals and unrestricted corresponding orbitals. Interface to the GENNBO program of Weinhold and co-workers. Spectroscopic Parameters: Absorption and CD spectra from time-dependent DFT or MR-CI. EPR-parameters: Zero-Field Splittings.
For S=1/2 systems, it is not necessary to include the temperature. However, it is important in high-spin systems with large zero-field splittings.
Phosphorescence back to the ground state is spin-forbidden. To rationally design improved OLEDs, predict phosphorescent lifetimes and zero-field splittings with spin-orbit coupling TDDFT in ADF (see tutorial). Intersystem crossing rates can be estimated from spin-orbit coupling matrix elements (SOCMEs) with ADF. OFETs: charge mobility of holes and electrons Carrier mobility is crucial for OFETs and other organic electronic devices.
Despite similar chemical structures of both complexes, only compound 1 exhibits thermally activated delayed blue fluorescence (TADF), whereas compound 2 shows a pure, yellow phosphorescence. This behavior is related to the torsion angles between the two ligands. Changing this angle has a huge impact on the energy splitting between the first excited singlet state S1 and triplet state T1 and therefore on the TADF properties. In addition, it was found that, in both compounds, spin–orbit coupling (SOC) is particularly effective compared to other Cu(I) complexes. This is reflected in short emission decay times of the triplet states of only 34 µs (1) and 21 µs (2), respectively, as well as in the zero-field splittings.