Determination of structural and spectroscopic parameters of some transitions metal(II) chlorides by using gaussian 03W program
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Abstract (EN)
ABSTRACTIn this study, the molecular structure of M(II)X2 [M=Mn, Fe, Co, Ni, Cu, Zn, Cd, Hg; X=Cl] molecules and MXn [M=Zn, Cd, Hg; X=Cl, Br; n=3, 4] complexes at the global minimum have been calculated using the MPW1PW91/gen(Cl:6-31g(2df) M:sddall, sdd) metod implemented the Gaussian 03W program. Based on these structure the geometric (bond length, bond angle) and the vibrational (wavenumbers of normal modes and their İnfrared , Raman İntensities) parameters and some other molecular properties have been determined. The calculated values have been compared with the experimental ones.
Author
Zehra Sayır
How to Cite
Zehra Sayır (Master Thesis). Determination of structural and spectroscopic parameters of some transitions metal(II) chlorides by using gaussian 03W program, 2008, Gazi University.
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