Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/122859
Title: TOWARDS THE ACCURATE PREDICTIONS OF NMR SHIELDING CONSTANTS
Authors: NG YEE HONG
Keywords: Computational NMR Spectroscopy, Vibrational Averaging, CCSD(T), DFT
Issue Date: 30-Jul-2015
Citation: NG YEE HONG (2015-07-30). TOWARDS THE ACCURATE PREDICTIONS OF NMR SHIELDING CONSTANTS. ScholarBank@NUS Repository.
Abstract: This thesis examines the effects of vibrational averaging on the accuracy of ab initio calculated, isotropic nuclear shielding constants. We explore methods (perturbation theory and quantum diffusion Monte Carlo) that deal with zero-point vibrational corrections of such properties, aiming at the reduction of the computational expense, and/or, improvement of the accuracy. In addition, we extend the concept of the many-body expansion to that of a many-degrees-of-freedom expansion, whereby it is used to construct a potential energy surface of the formic acid molecule. It is in hope that the approaches of this work could eventually be integrated with relativistic and solvent treatments, such that combination of the different aspects would ultimately yield ab initio calculated isotropic nuclear shielding constants that are of spectroscopic quality.
URI: http://scholarbank.nus.edu.sg/handle/10635/122859
Appears in Collections:Ph.D Theses (Open)

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