%%%% %%%% stc2007_template.tex %%%% %%%% Sample LaTeX file for the abstracts of the 43$^{rd}$ Symposium on Theoretical Chemistry %%%% \documentclass[11pt,a4paper]{article} %%%% %%%% Do not change anything before the "Begin of Abstract" %%%% \usepackage[T1]{fontenc} \usepackage[latin1]{inputenc} \usepackage{fancyhdr} \usepackage{times} %%%% The following line is required if the document contains figures \usepackage{graphicx} %%%% \setlength\topmargin {-5mm} \setlength\headheight {0pt} \setlength\headsep {0pt} \setlength\oddsidemargin {4mm} \setlength\textwidth {154mm} \setlength\textheight {249mm} \setlength\parindent {0pt} \setlength\parskip {2pt} \setlength\footskip {15mm} %%%% \pagestyle{fancy} \fancypagestyle{plain}{\fanyhf{}} \fancyhf{} \setcounter{page}{1} \rfoot{\thepage} \renewcommand{\headrulewidth}{0pt} \renewcommand{\footrulewidth}{0pt} %%%% \renewcommand{\title}[1]{{\leftline\noindent\bfseries\boldmath\large #1}\medskip} %%%% \newcommand{\references}[1]{\vspace{-3mm}\hspace*{-34mm} \begin{list}{[1]}{\leftmargin18.5pt\parsep1pt\itemsep2pt\topsep0pt\partopsep0pt% \labelsep0.2cm} #1\end{list}} %%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % Begin of Abstract % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%% %%%% \begin{document} %%%% %%%% The title of the abstract %%%% \title{Towards the chemistry of element 112 (eka-mercury). Benchmark relativistic calculations of properties of E112 vs.\ Hg compounds.} %%%% %%%% The list of authors: underline the name of the author who is going to present the paper %%%% \underline{N.S.\, Mosyagin},$^1$ A.V.\, Titov,$^1$ A.N.\, Petrov,$^1$ T.A.\, Isaev,$^1$ A.V.\, Zaitsevskii,$^2$ and E.A.\, Rykova$^3$ %%% %%% The address %%% $^1${\it Petersburg Nuclear Physics Institute, Gatchina, St.-Petersburg district 188300, Russia}\\ % for authors 1 and 3 $^2${\it HEPTI, RRC ``Kurchatov institute'', 1 Kurchatov sq., Moscow 123182, Russia}\\ % for authors 1 and 3 $^3${\it Photochemistry Center RAS, Novatorov 7a, Moscow 117421, Russia} % for authors 2 and 3 \medskip %%% %%% Body text begins here %%% Element 112 (E112) is attracting attention of both nuclear physicists and chemists in the last four decades since it was predicted in the 1960s to exist in an ``island of stability''. Chemical experiments on E112 are performed at FLNR (Dubna, Russia) [1]; similar work is in progress at GSI (Darmstadt, Germany). Because of the contradictory nuclear-physical experimental data for E112, study of its chemical properties is required to unambiguously identify E112. It is also necessary to confirm the synthesis of E114 and E116 (being their decay product, E112 should be detectable in these experiments). Superheavy element properties are very difficult to study experimentally, because only single atoms are available. In this connection, theoretical predictions of their properties based on accurate {\it ab initio} calculations are highly desirable. Because of the strong relativistic contraction and stabilization of the 7s orbital, E112 in its closed-shell ground state configuration 7s$^2$ 6d$^{10}$ was expected to behave like a rare gas rather than like Hg [2]. As the first step in the extensive study of E112 chemistry, bonding in simple diatomic molecules and small clusters was modeled. Our first results of the relativistic correlation calculation of spectroscopic properties for the ground states of the E112H, E112H$^+$ [3], E112$_2$ [4], and E112Au [5] molecules are reported and compared with those for the corresponding compounds of its lighter homologue Hg. Fock-space coupled clusters with single and double cluster amplitudes employing double group (relativistic) symmetry (RCCSD), scalar relativistic unrestricted coupled clusters with single, double and non-iterative triple cluster amplitudes [UCCSD(T)] and spin-orbit configuration interaction methods were used within the shape-consistent relativistic effective core potential (RECP) approach. The primary importance of the proper account for spin-orbit interactions in the E112 compound calculations has been demonstrated. Our results indicate that the ground-state monovalent E112 compounds resemble their Hg analogues, whereas no similarity between the behaviour of E112 and inert gases was found. The interactions of E112 and Hg atoms with small gold clusters [6] simulating the most stable trigonal (111) gold surface were studied in the frame of the RECP model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112Au$_n$ and HgAu$_n$ equilibrium structures was observed, although the E112 binding energies on Au$_n$ are typically smaller than those for Hg by ca.\ 25--32 \% and the equilibrium E112--Au separations are always slightly longer than their Hg--Au counterparts. The present work was supported by RFBR (grants 07--03--01139, 06--03--33060, and 06--03--32346). \references{ %references go here \item[{[1]}] S.N.\, Dmitriev, {\it et al.}, International Symposium on Exotic Nuclei, p.62, Khanty-Mansiysk, Russia (2006). \item[{[2]}] K.S.\, Pitzer, J.Chem.Phys.\ {\bf 63}, 1032 (1975). \item[{[3]}] N.S.\, Mosyagin, T.A.\, Isaev, and A.V.\, Titov, J.Chem.Phys.\ {\bf 124}, 224302 (2006). \item[{[4]}] A.N.\, Petrov, {\it et al.}, in preparation (2007). \item[{[5]}] A.\, Zaitsevskii, E.\, Rykova, N.S.\, Mosyagin, and A.V.\, Titov, Centr.Eur.J.Phys.\ {\bf 4}, 448 (2006). \item[{[6]}] E.A.\, Rykova, A.\, Zaitsevskii, N.S.\, Mosyagin, T.A.\, Isaev, and A.V.\, Titov, J.Chem.Phys.\ {\bf 125}, 241102 (2006).} \end{document}