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What is EFG Tensor Calculations in DTN Using CASTEP about?

The document discusses calculations of the electric field gradient (EFG) tensor in dichloro-tetrakis-thiourea-nickel (DTN) using density functional theory (DFT) methods. DFT calculations with two different software packages, CASTEP and Quantum Espresso, predict the 35Cl nuclear quadrupole resonance (NQR) frequencies in DTN to be around 10 MHz, much lower than initially expected based on other compounds. The calculations also predict the 14N NQR frequencies in DTN, which match measurements in pure thiourea.

Author

Allen M

Language

EN