Generalized relativistic effective core potentials for actinides
نویسندگان
چکیده
منابع مشابه
Effective core potentials
c © 2000 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher ment...
متن کاملGeneralized Relativistic Effective Core Potential. I. Numerical calculations for atoms Hg through Bi
A generalization of the shape-consistent Relativistic Effective Core Potential (RECP) method is developed for the case of pseudospinors that may have nodes. Both valence and outermost core pseudospinors are included in the Generalized RECP generation procedure. The numerical potentials have been constructed and the calculations of transition energies and some other properties have been made for...
متن کاملUse of relativistic effective core potentials in calculating the electronic spectrum of the antimony dimer
A relativistic configuration interaction study including the spin–orbit coupling has been carried out for a large number of electronic states for the antimony dimer and comparisons with analogous results for the isovalent Bi2 molecule have been made. Bond lengths re , vibrational frequencies ve , excitation energies Te , and dissociation energies De have been computed for all bound states up to...
متن کاملAb initio CI study of the electronic spectrum of bismuth iodide employing relativistic effective core potentials
A relativistic CI treatment including spin-orbit coupling has been carded out for the low-lying electronic states of bismuth iodide, employing effective core potentials for both atoms. The X 3Xground state is computed to have a zero-field splitting of 5096 cm-1, 1086 cm-1 less than the most recent measured value. The a 1A state is predicted to have a T e value of 12336 cm -1, and it is suggeste...
متن کاملShape-consistent Relativistic Effective Potentials of Small Atomic Cores
Relativistic effective core potential (RECP) models for electronic structure calculations of atoms, molecules, clusters, and solids, satisfying the shape-consistence (norm conservation) requirement are presented and analyzed. To attain a high accuracy of predicting various physical properties with field-independent RECP models, both valence and subvalence (outer-core) electronic shells should b...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2015
ISSN: 0020-7608
DOI: 10.1002/qua.24978