Ontology highlight
ABSTRACT:
SUBMITTER: Xu LH
PROVIDER: S-EPMC6508553 | biostudies-literature | 2017
REPOSITORIES: biostudies-literature
Journal of molecular spectroscopy 20170101
Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldehyde. We then use torsion-rotation wavefunctions obtained from a fit to the acetaldehyde torsion-rotation spectrum to calculate the expected magnitude of hyperfine splittings analogous to those observe ...[more]