Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)
Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)
Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)
This note covers the following topics: Stretching Interactions,
The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals
Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge
Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of
Formation.
It
describes in detail the role of theory in chemistry. Key concepts covered
include chemical kinetics, oxidation numbers, electronegativity, and application
of various theoretical methods like quantum dynamics and classical Newtonian
dynamics. This note also underlines the importance of an interface between the
laboratory and theory inasmuch as experimental measurements interact with the
theoretical models. It discusses advanced topics such as mixed classical and
quantum dynamics, the Car-Parrinello method, and their applications to large
biomolecules and polymers, giving insight into the scope and methods used in
modern theoretical chemistry.
Millard H. Alexander's instructional material delves into more
complex topics in modern theoretical chemistry. He covers approximation methods,
electronic structure theory, molecular spectroscopy, collision theory, and
chemical kinetics in comprehensive discussions. The text follows this format to
delve deeper into the mathematical and physical foundations of molecular
behavior, specifically in the context of computational and experimental
chemistry. This article is a manuscript guideline for graduate students in
theoretical chemistry looking to extend their knowledge in these specialized
topics.