Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K₃H_1-xD_x(SO₄)₂, Mixed (H_1-xD_x)₂SQ, Tritiated TKHS, and T₂SQ Crystals

摘要

We theoretically investigated the phase transition temperature (T_c ) and geometrical changes of mixed K₃H_1-xD_x(SO₄)₂ and mixed (H_1-xD_x)₂SQ crystals by using the first-principle multi-component molecular orbital method, which can take account of the quantum effect of light nucleus. The O…O distances in K₃H_1-xD_x(SO₄)₂ and (H_1-xD_x)₂SQ crystals gradually elongate and the electronic charge density around the light nucleus becomes greater, as the deuterium concentration increases. We have also predicted the T_c values of TKHS and T₂SQ, with the hydrogen substituted by the tritium, as about 190 and 680 K, respectively.View full textDownload full textRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00150193.2012.696464