Doctoral Dissertations

Author

Phalgun Lolur

Keywords and Phrases

3D printing; Dynamic weighting

Abstract

"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.

Advisor(s)

Dawes, Richard

Committee Member(s)

Winiarz, Jeffrey G.
Leventis, Nicholas
Woelk, Klaus
Zhang, Yanzhi

Department(s)

Chemistry

Degree Name

Ph. D. in Chemistry

Sponsor(s)

United States. Department of Energy. Office of Basic Energy Sciences
National Science Foundation (U.S.)

Publisher

Missouri University of Science and Technology

Publication Date

Spring 2016

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

Pagination

xii, 101 pages

Note about bibliography

Includes bibliographic references.

Rights

© 2016 Phalgun Lolur, All rights reserved.

Document Type

Dissertation - Open Access

File Type

text

Language

English

Library of Congress Subject Headings

Potential energy surfaces -- Design and construction
Potential energy surfaces -- Mathematical models
Potential energy surfaces -- Computer simulation
Born-Oppenheimer approximation
Molecular dynamics -- Mathematics
Three-dimensional printing
Vibrational spectra

Thesis Number

T 10920

Electronic OCLC #

952596520

Comments

This material is based on work supported by the Office of Basic Energy Sciences, U.S. Department of Energy under contract number DE-SC0010616 and the National Science Foundation (CHE-1300945).

Included in

Chemistry Commons

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