Issue 36, 2018

Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties

Abstract

We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we use the single-reference coupled cluster and the multi-reference Fock Space Coupled Cluster (FSCC) methods to model their ground and electronically-excited states. Two variants of the FSCC method have been investigated: (a) one where the electronic spectrum is obtained from sector (1,1) of the Fock space, and (b) another where the excited states come from the doubly attached electronic states to the doubly charged systems (ThO2+ and ThS2+), that is, from sector (0,2) of the Fock space. Our study provides a reliable set of spectroscopic parameters such as bond lengths, excitation energies, and vibrational frequencies, as well as a detailed analysis of the electron correlation effects in the ThO and ThS molecules. Finally, we examine the first ionization potential and electron affinity of the above mentioned molecules.

Graphical abstract: Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties

Supplementary files

Article information

Article type
Paper
Submitted
03 Jan 2018
Accepted
24 Aug 2018
First published
27 Aug 2018

Phys. Chem. Chem. Phys., 2018,20, 23424-23432

Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties

P. Tecmer and C. E. González-Espinoza, Phys. Chem. Chem. Phys., 2018, 20, 23424 DOI: 10.1039/C8CP00048D

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