Naslov
Electronic Structure of Third-Row Elements in Different Local Symmetries Studied by Valence-to-Core X-ray Emission Spectroscopy

Autori
Petric, Marko ; Bohinc, Rok ; Bučar, Klemen ; Nowak, Stanisław H. ; Žitnik, Matjaž ; Kavčič, Matjaž

Izvornik
Inorganic chemistry (0020-1669) 55 (2016), 11; 5328-5336

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Electronic structure of Phosphorus, Sulfur, and Chlorine, Density functional theory

Sažetak
The electronic structure of phosphorus, sulfur, and chlorine in compounds with T_d and C_3v local symmetries was studied with high-resolution Kβ X-ray emission spectroscopy (XES) in the tender X-ray range. Measured spectra are compared to the results of ab initio quantum chemical calculations based on density functional theory (DFT). The spectral structure is reproduced by the model spectra of isolated XO^{; ; ; ; 4n–}; ; ; ; and XO^{; ; ; ; 3n–}; ; ; ; (X = P, S, or Cl) anions incorporating only the first coordination sphere around the central atom. The main spectral components can be explained by the molecular orbital theory. Finally, the potential of XES spectroscopy combined with DFT calculations to study the electronic structure of third-row elements in a slightly larger molecule is investigated.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA