A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame
Author:
Affiliation:
1. Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada
Abstract
Funder
Compute Canada
Natural Sciences and Engineering Research Council of Canada
Université Paris-Saclay
Publisher
Royal Society of Chemistry (RSC)
Link
http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00655K
Reference56 articles.
1. The calculation of the vibration-rotation energies of triatomic molecules using scattering coordinates
2. A variational method for the determination of the vibrational (J = 0) energy levels of acetylene, using a Hamiltonian in internal coordinates
3. A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules
4. DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules
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