Growth and Vibrational SpectroscopicInvestigations of NLO Crystal Barium ThioureaChloride

摘要

The crystal of NLO interest, Barium thiourea chloride (BTC) has been crystallizedand is subjected to FT-IR and NIR FT-Raman spectral studies along with the quantum chemicalcomputations. The equilibrium geometry, first hyperpolarizability, various bonding features andvibrational wavenumbers have been calculated by B3LYP density functional theory (DFT)calculations at the LANL2DZ level. The predicted vibrational spectra are in fair agreement withthe experiment. The broadening of NH2 stretching wavenumber indicates the intermolecular N-H...Cl hydrogen bonding present in the molecule.