Using Computational Tools To Enhance Learning In An Undergraduate Molecular Spectroscopy Course

Xu, Yunjie

Permalink

https://hdl.handle.net/2142/111109 Copy

Description

Title

Using Computational Tools To Enhance Learning In An Undergraduate Molecular Spectroscopy Course

Author(s)

Xu, Yunjie

Contributor(s)

• Parshotam, Shyam
• Poopari, M. Reza

Issue Date

2021-06-25

Keyword(s)

Mini-symposium: Spectroscopy with Undergraduates

Abstract

In molecular spectroscopy, our models of the molecular world are built on rigorous spectroscopic experimentation and rich interplay between theory and experiment. To instill such appreciation to undergraduate students, who have little experience in either spectroscopic experiments and theory, is challenging. We have developed a new computational laboratory component to complement the material covered in a senior undergraduate course on molecular spectroscopy. Specifically, we focus on illustrating molecular spectroscopic concepts (some of which can be quite abstract and complicated) taught in class with electronic structure calculations. This talk will describe our implementation and the learning outcome. Two particular examples will be discussed. One is related to the misconception that electron density is the main factor responsible for NMR chemical shifts and how we utilize both experimental data and calculations to help students overcome this common misconception. The other deals with differences in geometries, for example, those obtained using rotational constants directly, isotopic substitution procedures, and electronic structure calculations. This talk will also discuss how the above activities worked in practice and the improvements we plan to implement next time.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111109

DOI

10.15278/isms.2021.FH03

Owning Collections