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

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Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree-Fock calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil; Okur, İbrahim (ELSEVIER SCIENCE BV, 2005)

The molecular geometry-and vibrational frequencies of melamine diborate in the ground state have been calculated using the Hartree-Fock and density functional methods (B3LYP) with 6-31G(d) basis set. The optimized geometric ...