Browsing Physics, Engineering Physics and Astronomy, Department of by Author "Carrington, Tucker"
Now showing items 1-4 of 4
-
Computational study of rovibrational spectra of Van der Waals dimers and their isotopologues
Brown, James (2012-08-29)A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for OCS-OCS and CO2-CS2. The potentials were made by fitting energies obtained from explicitly correlated ... -
Computational study of rovibrational spectrum of CO-CO 2
Castro Juárez, EduardoThe Lanczos algorithm was used to determine J=0 and J=1 ro-vibrational energy levels for CO-CO2 . The fundamental transition energies have good agreement with previous experiments for both the C-bound and O-bound isomers. ... -
Computing Rovibrational Spectra of Small Polyatomic Molecules with Variational and Collocation Methods
Simmons, JesseIt is well-known that some deuterated isotopologues of interstellar molecules achieve a significantly higher deuterium-to-hydrogen ratio than the natural elemental abundance. CH3+ and its deuterated isotopologues are thought ... -
Using phase-space localized basis functions to obtain vibrational energies of molecules
Brown, James (2016-09-20)For decades scientists have attempted to use ideas of classical mechanics to choose basis functions for calculating spectra. The hope is that a classically-motivated basis set will be small because it covers only the ...