Nonrelativistic. relativistic and semiempirical pseudopotentials have been used for investigating the effects of relativity and correlation on molecular properties (bond lengths, dissociation energies, force constants, multipole moments and ionization energies) of T1H+, TIH and TIH,. Spin-orbit effects are taken into account by using a quasirelativistic two-component pseudopotential. The influence of the core-valence correlation is accounted for by a core-polarization potential. Results obtained with the semiempirical pseudopotentials are in good agreement with experiment.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.