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The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14
Title The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14 Author info Miroslav Medved' ... [et al.] Author Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Co-authors Demissie Taye B. (20%)
McKee Michael M. (10%)
Hnyk Drahomír (30%)
Source document Physical Chemistry Chemical Physics. Vol. 19, no. 19 (2017), pp. 12229-12236. - Cambridge : The Royal Society of Chemistry (RSC), 2017 Keywords elektrické a magnetické vlastnosti NLO odozvy anorganické elektridy borány Language English Country Great Britian systematics 54 Annotation The electric and magnetic properties of the Li@B10H14 complex, considered as a novel inorganic electride-type system with potential for second-order non-linear optical (NLO) applications, have already been studied. However, the reported C-2v structure is not the global energy minimum and therefore its electronic and magnetic properties need to be revisited. Moreover, by applying more accurate computational protocols (ROHF-CCSD/CCSD(T) and larger basis sets) we show that the model chemistry used earlier (UMP2/6-31+G(d)) is not sufficient for reliable description of the NLO responses of this open-shell doublet complex. The global minimum based on the C-s symmetry is significantly (by ca. 25 kcal mol(-1)) more stable than the C-2v structure and it should be viewed as a system with moderate NLO responses. An excess of unpaired electron density is also responsible for the contact and pseudo-contact contributions to the magnetic properties, which was not considered in the earlier work. URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 41494 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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