Please use this identifier to cite or link to this item:
Title: Communication: Viewing the ground and excited electronic structures of platinum and its ion through the window of relativistic coupled cluster method
Authors: Sinha Ray, Suvonil
Chaudhuri, R. K
Chattopadhyay, S
Keywords: Coupled cluster;Ground states;Excited states;Electron correlation;Calculations;Relativistic effects
Issue Date: 7-Jan-2017
Publisher: American Institute of Physics
Citation: Journal of Chemical Physics, Vol. 146, No. 1 , 011102
Abstract: Highly accurate electronic structure calculations are often needed to supplement scant experimental data. We report the ground 3D3 and some selected low lying excited/ionized states of Pt and its ions obtained using the Fock space multireference coupled cluster method with four-component relativistic spinors. The present work establishes the stability of the 2S1/2 state of its negative ion and reproduces the binding energy of this state within 10 cm−1. The first ionization potential (cm−1) is estimated to be 72 005, deviating from the experiment by just 200 (0.3%). We also report the magnetic hyperfine coupling constants (A) of Pt and its ions. The present calculation provides the A value (GHz) of the 3D3 state of Pt to be 5.78 exhibiting very good agreement with the experimental data of 5.70. To our knowledge, this is the first relativistic ab initio calculation of the ionization potential and magnetic hyperfine coupling constant for the neutral and ionic states of Pt at a high level of correlation treatment.
Description: Restricted Access
ISSN: 10897690
???metadata.dc.rights???: © American Chemical Society
Appears in Collections:IIAP Publications

Files in This Item:
File Description SizeFormat 
Communication Viewing the ground and excited.pdfRestricted Access411.74 kBAdobe PDFView/Open    Request a copy

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