Ground and low-lying excited states of PtCN and PdCN

theoretical investigation including spin–orbit coupling

Jiwon Moon, Tae Kyu Kim, Joonghan Kim

Research output: Contribution to journalArticle

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 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
Volume135
Issue number5
DOIs
Publication statusPublished - 2016 May 1

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Palladium
Platinum
Excited states
palladium
platinum
excitation
Ground state
Density functional theory
density functional theory
ground state
molecular properties
relativistic effects
Potential energy
configuration interaction
potential energy
scalars
curves
electronics

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

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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",
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Ground and low-lying excited states of PtCN and PdCN : theoretical investigation including spin–orbit coupling. / Moon, Jiwon; Kim, Tae Kyu; Kim, Joonghan.

In: Theoretical Chemistry Accounts, Vol. 135, No. 5, 127, 01.05.2016.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Ground and low-lying excited states of PtCN and PdCN

T2 - theoretical investigation including spin–orbit coupling

AU - Moon, Jiwon

AU - Kim, Tae Kyu

AU - Kim, Joonghan

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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