Computational study of rovibrational spectrum of CO-CO 2
Loading...
Authors
Castro Juárez, Eduardo
Date
Type
thesis
Language
eng
Keyword
CO-CO2 , Rovibrational Spectroscopy , Ro-vibrational Spectroscopy
Alternative Title
Abstract
The 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. Likewise, we ob-
served and confirmed a previously unlabeled in-plane state, now labeled a geared
state. Other states were labeled and confirmed, such as the CO-libration state. Ro-
tational constants obtained from J = 1 energy levels also have good agreement with
previous experiments.
There is strong coupling between the bends and torsion, which makes the in-plane
Potential Energy Surface (PES) cuts different from the out-of-plane cuts. There is
an out-of-plane path, however its barrier is still higher than its geared counterpart.
When close to equilibrium, a T-shape, a vibration on the torsional coordinate does
not significantly change the geometry of the molecule, making vibration along this
coordinate very floppy.
Description
Citation
Publisher
License
CC0 1.0 Universal
Queen's University's Thesis/Dissertation Non-Exclusive License for Deposit to QSpace and Library and Archives Canada
ProQuest PhD and Master's Theses International Dissemination Agreement
Intellectual Property Guidelines at Queen's University
Copying and Preserving Your Thesis
This publication is made available by the authority of the copyright owner solely for the purpose of private study and research and may not be copied or reproduced except as permitted by the copyright laws without written authority from the copyright owner.
Queen's University's Thesis/Dissertation Non-Exclusive License for Deposit to QSpace and Library and Archives Canada
ProQuest PhD and Master's Theses International Dissemination Agreement
Intellectual Property Guidelines at Queen's University
Copying and Preserving Your Thesis
This publication is made available by the authority of the copyright owner solely for the purpose of private study and research and may not be copied or reproduced except as permitted by the copyright laws without written authority from the copyright owner.