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Parr, R.G. and Yang, W. (1989) Density—Functional Theory of Atoms and Molecules. Vol. 16, Oxford University Press, Oxford.

has been cited by the following article:

• TITLE: Theoretical Study of the Structureand Vibrational Spectrum of [Zn(2-Aminothiazole)2Cl2]

  AUTHORS: Rumyana Yankova

  KEYWORDS: [Zn(2-Aminothiazole)2Cl2] Complex, Quantum Chemical Calculations, Geometry Optimization, Electronic Properties

  JOURNAL NAME: Open Access Library Journal, Vol.2 No.9, September 10, 2015

  ABSTRACT: The geometry optimization of [Zn(2-Aminothiazole)2Cl2] complex was done in gas and in water phase by ab initio, Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods with 6-31G(d, p) basis set. A complete vibrational assignment was provided for the observed IR spectra. The bond orders and the electronic properties of the complex were calculated. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule. The important thermo-dynamical parameters were also reported.