Quantum-chemical calculations of inorganic and complex compounds of the fifth-row elements were performed using the density functional theory. The calculated parameters of the nuclear quadrupole resonance and Mossbauer spectra were compared with their experimental values. The B3LYP method was found to be suitable for all the atoms. The redistribution of the electron density during complexation was analyzed.
|Number of pages||11|
|Journal||Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya|
|Publication status||Published - 2000|
ASJC Scopus subject areas
- Inorganic Chemistry