Analysis of Rotationally Excited States of Deuterated CH5+ Using Diffusion Monte Carlo
Creators:Ford, Jason E.
Advisor:McCoy, Anne B.
MetadataShow full item record
Series/Report no.:2014 Richard J. and Martha D. Denman Undergraduate Research Forum. 19th
The chemistry that occurs in space is very different from that on Earth, but it is necessary to understand these differences in order to comprehend many astronomical processes. In order to study the astrochemistry that is taking place, radioastronomy can be used to observe transitions between rotational energy levels of the molecules and ions. The resulting information, the spectrum, acts as a molecular fingerprint and can be utilized to determine some of the properties of the molecules and ions that are present. Understanding and predicting spectra is quite difficult for floppy molecules, those that exhibit large amplitude vibrational motions in their ground state. Diffusion Monte Carlo (DMC) is a statistical approach to solving the Schrödinger equation which has been successfully used in the past to describe floppy systems. The McCoy research group and I have recently extended the DMC methodology to simultaneously treat the ground state and multiple rotationally excited states of floppy molecules. This newly developed technique has been applied to the deuterated isotopologues of CH5+ to determine rotational energies and similarities in structure.
Mathematical and Physical Sciences: 3rd Place (The Ohio State University Denman Undergraduate Research Forum)
Academic Major: Chemistry
College of Arts and Sciences - Undergraduate Research Scholarship