Pregled bibliografske jedinice broj: 1059942
Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study
Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study // The Journal of chemical physics, 151 (2019), 13; 134306, 8 doi:10.1063/1.5120175 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1059942 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study
Autori
Toffoli, Daniele ; Ponzi, Aurora ; Bernes, Elisa ; de Simone, Monica ; Grazioli, Cesare ; Coreno, Marcello ; Stredansky, Matus ; Cossaro, Albano ; Fronzoni, Giovanna
Izvornik
The Journal of chemical physics (0021-9606) 151
(2019), 13;
134306, 8
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
correlation effects ; NEXAFS ; B1s core-excited
Sažetak
We performed a theoretical investigation on the influence of electronic correlation effects on the B1s NEXAFS spectrum of boronic acid derivatives, namely, boric acid [B(OH)3], phenyl boronic acid (PBA), and 1, 4-phenyl diboronic acid (PDBA), employing different com- putational schemes of increasing complexity, ranging from the purely one-electron scheme based on the transition potential method of density functional theory (DFT-TP), time-dependent DFT (TDDFT), and multiconfigurational self-consistent field (MCSCF). We also report experimental measurements of the B1s NEXAFS spectra of the aforementioned molecules together with the high-resolution C1s NEXAFS spectrum of PBA.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
