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

Jiwon Moon, Tae Kyu Kim, Joonghan Kim

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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 2Σ1/2+ 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.

Original languageEnglish
Article number127
JournalTheoretical Chemistry Accounts
Issue number5
Publication statusPublished - 2016 May 1


All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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