Ab initioStudy ofPT-Odd Interactions in Thallium Fluoride

Abstract

Ab initio Dirac-Fock calculations of PT-odd interactions in TlF are reported which employ large sets of kinetically balanced Gaussian basis functions. Revised estimates are reported of bounds on the value of the electric dipole moment of the proton, d p , the tensor-pseudotensor coupling constant, C T , and the Schiff moment of the 205 Tl nucleus, Q, based on analysis of existing experimental data. [S0031-9007(97)

Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4

“…The larger stretching wavenumber of the WO 4 moiety as compared with MoO 4 is attributed to the larger relativistic effects in W, which result in shorter bond distance and larger stretching force constant for WO 4 . This feature characteristic for elements in the fifth and sixth rows of the periodic table is well documented . As the shorter bond distances mean larger electron densities within the bonds, their repulsion can result in larger bending force constants too.…”

Theory meets experiment: Gas-phase chemistry of coinage metals

“…The prototype covalent ligand X is fluorine, the most electronegative element, but the other halides (X = Cl, Br, I) behave similar in their binding to Cu, Ag, and Au, if relativistic effects and the differential electronegativities of the halides are acknowledged [88][89][90]. Fluorine allows formation of highest oxidation states, and in the case of silver even solid AgF 3 has been isolated [91], although Ag(III) otherwise is an unstable oxidation state [92,93].…”

A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

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