Ground and excited electronic states of AuH2via detachment energies on AuH2- using state-of-the-art relativistic calculations

Physical Chemistry Chemical Physics : PCCP
Diego SorbelliLeonardo Belpassi

Abstract

Photoelectron spectroscopy (PES) is a well-known technique which provides unique information about the electronic structure of anionic and neutral species of simple molecules containing heavy elements; however, the detailed interpretation of the resulting experimental spectra can be very complex and theoretical support is mandatory. In this work, based on the available vibrationally resolved PES experiments for gold dihydride (Liu, H.-T. et al., Chem. Sci., 2012, 3, 3286), we have employed several relativistic theoretical approaches with the aim of reproducing experimental photoelectron Detachment Energies (DEs) of AuH2- to give a neutral open-shell molecule, AuH2. The results are discussed in terms of relativistic effects, orbital relaxation and electron correlation. In order to reproduce accurate DEs it has been necessary to include all these effects in a consistent manner at a high degree of accuracy, by means of the equation-of-motion coupled-cluster theory (EOM-IP-CCSD) based on the relativistic exact two-component Hamiltonian (Shee A. et al. J. Chem. Phys., 2018, 174113). This method has also been applied for investigating the ground and low-lying electronic potential energy surfaces of the neutral open shell AuH2 species...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 18, 2003·Journal of the American Chemical Society·Lester Andrews, Xuefeng Wang
Sep 2, 2004·Angewandte Chemie·Pekka Pyykkö
Nov 1, 2005·Angewandte Chemie·A Stephen K Hashmi
Jan 7, 2006·The Journal of Chemical Physics·Werner Kutzelnigg, Wenjian Liu
Nov 30, 2006·Angewandte Chemie·A Stephen K Hashmi, Graham J Hutchings
Feb 23, 2007·The Journal of Chemical Physics·Miroslav Ilias, Trond Saue
Aug 4, 2007·The Journal of Chemical Physics·Andreas Köhn, Attila Tajti
Sep 3, 2008·Chemical Society Reviews·Pekka Pyykkö
Dec 3, 2008·The Journal of Chemical Physics·Wenli ZouJames E Boggs
May 12, 2009·The Journal of Chemical Physics·Takatoshi IchinoJohn F Stanton
May 20, 2009·The Journal of Chemical Physics·Yang LiuJames E Boggs
Jul 25, 2009·The Journal of Chemical Physics·Wenjian Liu, Daoling Peng
Oct 2, 2009·The Journal of Chemical Physics·Jetze SikkemaMiroslav Ilias
Jan 16, 2010·Science·Claus Hviid Christensen, Jens K Nørskov
Nov 15, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Trond Saue
Aug 18, 2012·The Journal of Chemical Physics·Phuong Diem DauLai-Sheng Wang
Sep 25, 2012·The Journal of Chemical Physics·Leonid V Poluyanov, Wolfgang Domcke
Jul 28, 2013·Nature Communications·Hong-Tao LiuLai-Sheng Wang
Sep 4, 2013·Chemical Society Reviews·Hubert SchmidbaurLiliana Dobrzańska
Jul 3, 2017·The Journal of Chemical Physics·A B TrofimovJ Schirmer
Sep 21, 2017·The Journal of Physical Chemistry Letters·Eirik F Kjønstad, Henrik Koch
Nov 4, 2017·The Journal of Chemical Physics·Eirik F KjønstadHenrik Koch
Jun 4, 2020·The Journal of Chemical Physics·Trond SaueJoost N P van Stralen

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Methods Mentioned

BETA
infrared spectroscopy

Software Mentioned

DIRAC
PJTE
Amsterdam Density Functional ( ADF )
EOM
X2C

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