- Conference date: 25–30 September 2007
- Location: Corfu (Greece)
The linear and nonlinear optical properties (L&NLO) of HArF, HXeOH and HXeSH are reported. The very significant effect, which the inserted noble gas atoms, has on the properties of the resulting derivative, is discussed and interpreted. The property values have been computed by employing a systematically built series of basis sets, aug‐cc‐pVnZ, and a hierarchy of computational techniques (HF, MP2, CCS, CCSD(T)). Electronic and vibrational contributions to L&NLO properties are presented. We have also discussed the effect of the local field (LF) on the L&NLO properties of HXeOH and HXeSH. The LF is created by the surrounding Xe atoms, since the molecules of interest are synthesized in a Xe matrix. It has been found that the effect of LF on some L&NLO properties is remarkable.
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