The Effect of Xenon Insertion on the Linear and Non-Linear Optical Properties of HXeOH and HXeSH

Authors: Avramopoulos, Aggelos; Papadopoulos, Manthos G.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 359-366(8)

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Abstract:

The linear and nonlinear optical (L&NLO) properties of the recently synthesized Xenon compounds HXeOH and HXeSH are studied. For this purpose a hierarchy of basis sets in connection with the widely used electron correlation methods, MP2, CCSD, CCSD(T), were employed in order to discuss the dipole moment, polarizability and first hyperpolarizability of these compounds. It was found that Xe insertion has a great effect on the hyperpolarizability of H₂O and H₂S. A significant electron correlation contribution was also observed, in particular for HXeSH. The strongly ionic character (H-Xe)⁺ (A-H)⁻, where A=O or S, of these compounds was elucitated by employing a natural bond orbital analysis. The enhanced NLO response of the studied species has been rationalized by employing a two-state model.

Keywords: POLARIZABILITY; FIRST HYPERPOLARIZABILITY; ELECTRON CORRELATION; TWO STATE MODEL

Document Type: Research article

Affiliations: 1: Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., Athens 116 35, Greece

Publication date: 2007-11-01