Browsing Fen-Edebiyat Fakültesi by Author "Gunay, N; Tarcan, E; Avci, D; Esmer, K; Atalay, Y;"

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Molecular Structure, Vibrational Spectra and Chemical Shift Properties of C12H9ClO4 and C2H9BrO4 Crystals by Density Functional Theory and ab initio Hartree-Fock Calculations

Avcı, Davut; Atalay, Yusuf (WALTER DE GRUYTER GMBH, 2009)

The molecular geometry, vibrational spectra, and guage including atomic orbital (GIAO), individual gauges for atoms in molecules (IGAIM), and continuous set of guage transformations (CSTG) H-1 and C-13 chemical shift values ...