Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/5439
Title: Valence universal multireference coupled cluster calculations of the properties of indium in its ground and excited states
Authors: Madhulita Das
Chaudhuri, R. K
Chattopadhyay, S
Mahapatra, U. S
Keywords: Atomic & molecular physics
Computational physics
Issue Date: Mar-2011
Publisher: IOP Publishing
Citation: Journal of Physics B: Atomic, Molecular & Optical Physics, Vol. 44, No. 6, 065003
Abstract: In view of its importance in high precision spectroscopy, the valence universal multireference coupled cluster (VU-MRCC) method with four-component relativistic spinors has been applied to compute ionization potential (IP) and excitation energies (EEs) of the indium atom (In I). The effect of electron correlations on the ground and excited state properties is investigated using different levels of CC approximations and basis sets. This study reveals that for a given basis, the linearized VU-MRCC method tends to underestimate the IP, EEs and other one-electron properties such as magnetic hyperfine constant (A) compared to the full blown VU-MRCC method. Our computed results have been compared with available theoretical and experimental data. The IP, EEs, A and oscillator strengths (f) determined at the VU-MRCC level are in excellent agreement with the experimental results. The properties reported here further demonstrate that a basis set with at least h-type of orbitals is ubiquitous to achieve converged results.
Description: Restricted Access
URI: http://hdl.handle.net/2248/5439
Appears in Collections:IIAP Publications

Files in This Item:
File Description SizeFormat 
Valence universal multireference coupled cluster calculations
  Restricted Access
Restricted Access142.5 kBAdobe PDFView/Open Request a copy


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.