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Vibrational Spectrum and Structure of CdHg(SCN) 4 Single Crystals
Author(s) -
Lu G.W.,
Xia H.R.,
Sun D.L.,
Zheng W.Q.,
Zhao P.,
Wang X.Q.,
Xu D.,
Lu M.K.,
Yuan D.R.,
Chen Y.,
Zhou Y.Q.
Publication year - 2002
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200206)231:2<554::aid-pssb554>3.0.co;2-f
Subject(s) - raman spectroscopy , chemistry , molecular vibration , crystal (programming language) , infrared spectroscopy , infrared , molecular physics , single crystal , raman scattering , vibrational spectrum , crystallography , molecule , physics , optics , organic chemistry , computer science , programming language
The vibrational spectra of the cadmium mercury tetrathiocyanate (CMTC) single crystal have been studied by Raman spectroscopy and ab initio calculations with the Molecular Orbital (MO) theory using the GAUSSIAN 98 program. Agreement has been achieved between the vibrational frequencies predicted by the theory and those observed in Raman scattering experiments. The results show that the characteristic vibrational modes of the CMTC crystal arise mainly from the internal vibrations of the SCN, Cd(SCN) 4 , and Hg(SCN) 4 clusters. The three‐dimensional network structure of the CMTC crystal is identified, and the high optical nonlinearity of the crystal is chiefly ascribed to the conjugated charge‐transfer bridges (–Hg–S=C=N–Cd–) that connect all the distorted Cd(SCN) 4 and Hg(SCN) 4 tetrahedra together.