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Title:COUPLED-CLUSTER CALCULATIONS FOR LOW-LYING ELECTRONIC STATES OF HEAVY-METAL CONTAINING MOLECULES
Author(s):Cheng, Lan
Subject(s):Metal containing
Abstract:Coupled-cluster calculations of low-lying electronic states for heavy-metal containing diatomic molecules (e.g., PtH, ThO$^+$, ThN, BaO$^+$, CsF$^+$) are reported. Recently-developed relativistic quantum-chemical techniques have been used, including an atomic mean-field approach for efficent construction of spin-orbit integrals [1], a perturbative approach for treating spin-orbit coupling within exact-two-component equation-of-motion coupled-cluster methods [2], and a new implementation of two-component coupled-cluster methods for non-perturbative treatments of spin-orbit coupling [3]. Bond lengths, vibrational frequencies, and dipole moments of these molecules containing heavy metals are compared with experimental data to assess the accuracy and usefulness of the computational methods. \begin{thebibliography}{comment} \bibitem{Ref1} J. Liu and L. Cheng, J. Chem. Phys. submitted. \bibitem{Ref2} L. Cheng, F. Wang, J. F. Stanton, and J. Gauss, J. Chem. Phys. \textbf{148}, 044108 (2018). \bibitem{Ref3} J. Liu, Y. Shen, A. Asthana, and L. Cheng, J. Chem. Phys. \textbf{148}, 034106 (2018). \end{thebibliography}
Issue Date:06/20/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100714
DOI:10.15278/isms.2018.WF07
Other Identifier(s):WF07
Date Available in IDEALS:2018-08-17
2018-12-12


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