DENSITY FUNCTIONAL THEORY: ESTIMATION OF NUCLEAR QUADRUPOLE MOMENTS OF SOME NUCLEI

Ritter R. A., Fateyev Aleksandr Vladimirovich, Poleshchuk Oleg Khemovich

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The Becke's hybrid method with the different correlation functionate has been used for the calculation of nuclear quadrupole coupling constants (NQCC) for the large number of molecules containing 9 various quadrupole nuclei. Electric field gradients were calculated at various ievels of DFT approach: B3LYP/ 6-31+G(df,pd), B3LYP/cc-pVTZ, BHandHLYP/aug-cc-pVTZ, B3LYP/3-21G(d). The nuclear quadrupole moments of oxygen, fluorine, chlorine, nitrogen, boron, aluminum, arsenic, niobium and antimony isotopes v/ere calibrated

( 565.02 kB ) ( 513.64 kB )

Issue: 4, 2003

Series of issue: Science

Rubric: Chemistry

Pages: 36 — 39

Downloads: 926