Vibrational spectra and theoretical study of ZnCd(SCN)4 single crystal

The vibrational spectra of the zinc cadmium thiocyanate (ZCTC) single crystal are studied by Raman spectroscopy and ab initio calculation with the molecular orbital (MO) theory using a Gaussian 98 program. Agreement is achieved between the vibrational wavenumbers predicted by the theory and those ob...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 2002-07, Vol.360 (5-6), p.573-578
Main Authors: Wang, X.Q., Xu, D., Lu, G.W., Lü, M.K., Yuan, D.R., Zhang, G.H., Lü, G.T., Chen, Y., Zhou, Y.Q.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Lattice dynamics
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The vibrational spectra of the zinc cadmium thiocyanate (ZCTC) single crystal are studied by Raman spectroscopy and ab initio calculation with the molecular orbital (MO) theory using a Gaussian 98 program. Agreement is achieved between the vibrational wavenumbers predicted by the theory and those observed in Raman scattering experiments. The results show that the characteristic vibrational modes of ZCTC crystal arise mainly from the internal vibrations of the SCN, Zn(NCS)4, and Cd(SCN)4 clusters. The three-dimensional network structure of ZCTC crystal is identified, and the high optical nonlinearity of the crystal is chiefly ascribed to the conjugated charge-transfer (–Zn–NCS–Cd–) bridges that connect all the distorted Zn(NCS)4 and Cd(SCN)4 tetrahedra together.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)00878-3