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

Jiwon Moon; Tae Kyu Kim; Joonghan Kim

doi:10.1007/s00214-016-1886-9

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

Jiwon Moon, Tae Kyu Kim, Joonghan Kim

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

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 ²Δ_5/2 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 ²Δ_5/2 state.

Original language	English
Article number	127
Journal	Theoretical Chemistry Accounts
Volume	135
Issue number	5
DOIs	https://doi.org/10.1007/s00214-016-1886-9
Publication status	Published - 2016 May 1

Bibliographical note

Funding Information:
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).

Publisher Copyright:
© 2016, Springer-Verlag Berlin Heidelberg.

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1007/s00214-016-1886-9

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

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 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.",

author = "Jiwon Moon and Kim, {Tae Kyu} and Joonghan Kim",

note = "Funding Information: 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). Publisher Copyright: {\textcopyright} 2016, Springer-Verlag Berlin Heidelberg.",

year = "2016",

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doi = "10.1007/s00214-016-1886-9",

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AU - Moon, Jiwon

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AU - Kim, Joonghan

N1 - Funding Information: 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). Publisher Copyright: © 2016, Springer-Verlag Berlin Heidelberg.

PY - 2016/5/1

Y1 - 2016/5/1

N2 - 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.

AB - 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.

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

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