2008/06/30 by J. C. Berengut, V. V. Flambaum, M. G. Kozlov · 37 citations
Chemistry · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Astro and Planetary Science #Astrophysics #Atomic and Molecular Physics #Atomic physics #Chemistry #Computer science #Deuterium #Isotope #Kinetic isotope effect #Measure (data warehouse) #Perturbation (astronomy) #Perturbation theory (quantum mechanics) #Physics #Quantum mechanics #Quasar #physics.atom-ph
paper · pdf · doi:10.1088/0953-4075/41/23/235702
published in Journal of Physics B Atomic Molecular and Optical Physics 41(23), 235702 (IOP Publishing)
arxiv created 2008/10/31 · openalex publication_date 2008/11/19 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We present an accurate ab initio method of calculating transition energies and isotope shifts in the 3d-transition metals. It extends previous work that combines the configuration-interaction calculation with many-body perturbation theory by including the effective three-body interaction and modification of the energy denominator. We show that these effects are of importance in Ti II. The need to develop methods that can accurately calculate isotope shifts in 3d-transition metals comes from studies of quasar absorption spectra that seek to measure possible variation of the fine-structure constant α over the lifetime of the universe. An isotope shift can also be used to measure isotope abundances in gas clouds in the early universe, which are required in order to test models of chemical evolution.