Degree Type

Dissertation

Date of Award

2014

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Mark S. Gordon

Abstract

The intermolecular interactions, including charge transfer, dispersion, exchange repulsion, are studied in-depth in the framework of the general effective fragment potential method, which is a discrete model potential method. The solvated electron is studied using a renormalized coupled-cluster approach in the cluster-in-molecule framework. The explicit core electron correlation is recognized to play a key role in describing the binding of silane with three different boron-containing compounds.

DOI

https://doi.org/10.31274/etd-180810-553

Copyright Owner

Peng Xu

Language

en

File Format

application/pdf

File Size

219 pages

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