Application of the density functional theory
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Density functional theory (DFT), as the most popular method in the modern quantum chemistry field, has been applied to two molecular systems. The first work performs a systematic structure optimization and vibronic analysis of hydrogenated DNA bases (cytosine tautomers and guanine) and base pair (guanine cytosine base pair). A reliable approach combined B3LYP functional with DZP++ basis sets was applied consistently to all structures. The electron affinities of each hydrogenated structure were also predicted. The results have been reported from the Chapter 2 to Chapter 4. In the second work, the heterometallic binuclear cyclopentadienylironnickel carbonyls 5Cp2FeNi(CO)n (n = 3, 2, 1; Cp = ·-C5H5) have been studied by DFT BP86 functional for comparison with the isoelectronic homometallic dicobalt derivatives Cp2Co2(CO)n. A high spin open-shell structure was found for Cp2FeNi(CO) to have lower total energy than closed-shell structure with multiple Fe-Ni bond, while homometallic Cp2Co2(CO) prefers closed-shell structure with multiple Co-Co bond.