16.Ulusal Sıvıhal FiziÄi Sempozyumu - Piri Reis Ãniversitesi
16.Ulusal Sıvıhal FiziÄi Sempozyumu - Piri Reis Ãniversitesi
16.Ulusal Sıvıhal FiziÄi Sempozyumu - Piri Reis Ãniversitesi
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
DFT study on the structure of monomers, dimers and<br />
trimers of HgX 2 where X=Cl, Br, I<br />
Alimet Sema Özen 1 , Zehra Akdeniz 1 , Romina Ruberto 2 , Giorgio<br />
Pastore 3 , Mario P. Tosi 4<br />
1 <strong>Piri</strong> <strong>Reis</strong> University, Faculty of Science and Letters, Tuzla, Istanbul<br />
2 CNISM and Dipartimento di Fisica dell’Universit`a, 98166 Messina, Italy<br />
3 Dipartimento di Fisica dell’Universit`a and CNR-IOM, 34151 Trieste, Italy<br />
4 Scuola Normale Superiore, 50126 Pisa, Italy<br />
In this study, relativistic density-functional calculations were performed<br />
for the equilibrium structures and the vibrational frequencies of the<br />
(HgX 2 ) n molecules with n = 1 to 3 where X=Cl, Br, I, as part of a broad<br />
exploration of the potential energy landscape of these compounds that<br />
will later be used to develop their pseudoclassical interatomic force<br />
laws. This information will further be used to modify the polarizable<br />
ion model by the inclusion of three-body forces that will be needed to<br />
implement the stiffness of the linear monomer of HgX 2 against bending.
Change language