Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/xmlui/handle/100/14791
Title: Electron correlation and relativistic effects in atomic structure calculations of Th+, Th2+ ions
Authors: ROY, SK
PRASAD, R
DATTA, SN
CHANDRA, P
Issue Date: 2012
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 55025-32
Abstract: Relativistic two-component ab initio calculations through second-order Douglas-Kroll-Hess (DKH2) transformation are performed on Th+ and Th2+ ions. Spin-orbit-free calculations are done at SA-CASSCF and MS-CASPT2 levels. Spin-orbit coupled states are studied using effective mean-field operator. Spinorbit states of Th+, below 23000 cm(-1) are compared with experimental values. Relative separations between various energy levels depend on the amount of electron correlation included in the calculation. For Th2+, spin-orbit energy levels below 20000 cm(-1) agree well with the experimental levels. Transition properties of several spin-orbit states in case of Th2+ ion are predicted. (c) 2012 Elsevier B.V. All rights reserved.
URI: http://dx.doi.org/10.1016/j.cplett.2012.08.048
http://dspace.library.iitb.ac.in/jspui/handle/100/14791
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