Browsing Fizik / Physics by Author "Atalay, Y; Avci, D; Basoglu, A;"

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Linear and non-linear optical properties of some donor-acceptor oxadiazoles by ab initio Hartree-Fock calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (SPRINGER/PLENUM PUBLISHERS, 2008)

The molecular hyperpolarizability of some donor-acceptor oxadiazoles was investigated using ab initio methods. Ab initio optimizations were performed at the Hartree-Fock level using different basis sets, starting with the ...
Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (PERGAMON-ELSEVIER SCIENCE LTD, 2008)

The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, (1)H and (13)C NMR chemical shift values of 8-hydroxy-1-methylquinolinium iodide monohydrate [(C(10)H(10)NO)(+)I(-)H(2)O] in ...
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (ELSEVIER SCIENCE BV, 2006)

The molecular geometry and vibrational frequencies of glutaonic acid (C5O4H6) in the ground state has been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized ...