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Abstract
This dissertation presents the applications of high-level quantum chemistry methods to several small molecular systems containing metal elements. These research projects mainly focus on the prediction and characterization of novel alkaline-earth metallacyclopentadienes, reaction mechanism and potential energy surface of Al + CO2 reaction, characterization of alkali-metal trihalides MX3 with heavy halogen (Cl, Br, and I) elements, and vibrational spectra of alkali-metal trifluorides MF3. Highly accurate coupled cluster and multireference methods have been employed throughout this research. Those accurate results allow us to make useful comparison between experiment and theory, and any identified inconsistencies have been heavily discussed. As a result, new motivations have been provided for future research in relevant fields.