Keywords and Phrases
3D printing; Dynamic weighting
"This dissertation is about construction and visualization of multi-state Born-Oppenheimer potential energy surfaces which are essential for studying spectroscopy and dynamics. A potential energy surface is a mathematical function that represents the energy of a system as a function of its molecular geometry. The Born-Oppenheimer approximation enables us to solve the Schrödinger equation by separating the nuclear and electronic motions. Construction of potential energy surfaces has become a basic and crucial operation for chemists in order to compute various electronic states of molecules for understanding the spectroscopy, kinetics and dynamics of molecules. These methods have been used to successfully (i) predict transitions, spectroscopic constants and band origins for magnesium carbide (MgC) and (ii) calculate global spin-orbit surfaces in order to assign levels in the mono-halocarbenes, CH(D)X (X=Cl, Br, I). 3D plastic models of the potential energy surfaces were also generated using additive manufacturing (3D printing) for understanding the reactivity and stable structures of molecules"--Abstract, page iv.
Winiarz, Jeffrey G.
Ph. D. in Chemistry
United States. Department of Energy. Office of Basic Energy Sciences
National Science Foundation (U.S.)
Missouri University of Science and Technology
Journal article titles appearing in thesis/dissertation
- Theoretical study of vibronic perturbations in magnesium carbide
- Towards a global model of spin-orbit coupling in the halocarbenes
- 3D printing of molecular potential energy surface models
xii, 101 pages
© 2016 Phalgun Lolur, All rights reserved.
Dissertation - Open Access
Library of Congress Subject Headings
Potential energy surfaces -- Design and construction
Potential energy surfaces -- Mathematical models
Potential energy surfaces -- Computer simulation
Molecular dynamics -- Mathematics
Electronic OCLC #
Lolur, Phalgun, "Construction of multi-state potential energy surfaces for spectroscopy and dynamics" (2016). Doctoral Dissertations. 2484.