Ground and low-lying excited states of PtCN and PdCN: theoretical investigation including spin–orbit coupling

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Abstract

Quantum chemical calculations for platinum monocyanide (PtCN) and palladium monocyanide (PdCN) were performed by density functional theory (DFT) and high-level ab initio methods such as the coupled-cluster singles and doubles with perturbative triples and multireference configuration interaction calculations including the Davidson correction (MRCI+Q). The molecular properties of the ground and low-lying excited states of PtCN and PdCN are calculated. Spin–orbit coupling (SOC) is also considered in the DFT and MRCI+Q calculations. The electronic ground states of PtCN and PdCN are the 2Δ5/2 and 2Σ 1/2 + states, respectively. In addition, the potential energy curves (PECs) of PtCN and PdCN are calculated with respect to the M–CN (M = Pt and Pd) coordinate. Both the scalar relativistic effects and SOC contribute to the determination of the ground state of PtCN to be the 2Δ5/2 state.

Keywords

Density functional theory Platinum monocyanide Palladium monocyanide Ab initio calculation Scalar relativistic effect Spin–orbit coupling 
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Notes

Acknowledgments

This work is dedicated to Professor Yoon Sup Lee on the occasion of his honorable retirement. This research was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (NRF-2014R1A1A1007188). This work was also supported by the National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2015-C1-002).

Supplementary material

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Supplementary material 1 (DOCX 4474 kb)

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© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Department of ChemistryThe Catholic University of KoreaBucheonRepublic of Korea
  2. 2.Department of Chemistry and Chemical Institute for Functional MaterialsPusan National UniversityBusanRepublic of Korea

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