Author : Phalgun Lolur
Publisher :
ISBN 13 :
Total Pages : 101 pages
Book Rating : 4.:/5 (952 download)
Book Synopsis Construction of Multi-state Potential Energy Surfaces for Spectroscopy and Dynamics by : Phalgun Lolur
Download or read book Construction of Multi-state Potential Energy Surfaces for Spectroscopy and Dynamics written by Phalgun Lolur and published by . This book was released on 2016 with total page 101 pages. Available in PDF, EPUB and Kindle. Book excerpt: "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.