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dc.contributor.authorQiu, Yudong
dc.description.abstractModern quantum chemistry has merged as one of the most important tools for understanding and predicting various properties of chemical systems. Highly accurate <i>ab initio</i> methods like CCSD(T) provide quantitative theoretical predictions that can be used to assist or even guide the experiments. Herein, state-of-the-art <i>ab initio</i> methods are applied on two small molecular systems. In the characterization of the simplest metal carbene, BeCH<sub>2</sub>, energetic properties are investigated employing coupled cluster methods up to CCSDTQ and extrapolated to complete basis set limit using focal point analysis (FPA). Additionally, states with strong multi-reference characters are studied using MRCISD method with large basis sets. In another study, the reactions involved in the formation of BH<sub>2</sub>6<sup>+</sup> are investigated exhaustively. H<sub>2</sub> binding energies determined using FPA agree perfectly with experiments. Furthermore, the previous discrepancy on activation energies is essentially solved by computing the insertion reaction rates with tunneling effects.
dc.subjectComputational chemistry
dc.subjectQuantum chemistry
dc.subjectab initio methods
dc.subjectElectronic structure theory
dc.subjectCoupled cluster theory
dc.subjectMulti-reference methods
dc.subjectFocal point analysis
dc.subjectTunneling analysis
dc.subjectReaction rates
dc.titlePushing the ab initio limits for the accurate characterization of small molecular systems
dc.description.advisorHenry F. Schaefer, III
dc.description.committeeHenry F. Schaefer, III
dc.description.committeeJeffrey Urbauer
dc.description.committeeGary Douberly

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