Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO

Ariyarathna, Isuru R.; Cho, Yeongsu; Duan, Chenru; Kulik, Heather J.

doi:10.1039/d3cp03550f

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp03550f

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Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO

Isuru R. Ariyarathna,

Yeongsu Cho,

Chenru Duan

et al.

Abstract: Ab initio multi-reference configuration interaction (MRCI) and coupled cluster singles doubles and perturbative triples [CCSD(T)] levels of theory were used to study ground and excited electronic states of HfCO. We...

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2024

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Cited by 5 publications

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Ab initio exploration of low‐lying electronic states of linear and bent MNX⁺ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ariyarathna

2024

J Comput Chem

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High‐level multireference and coupled cluster quantum calculations were employed to analyze low‐lying electronic states of linear‐MNX+ and side‐bonded‐M[NX]+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) species. Their full potential energy curves (PECs), dissociation energies (Des), geometric parameters, excitation energies (Tes), and harmonic vibrational frequencies (ωes) are reported. The first three chemically bound electronic states of MNX+ and M[NX]+ are 3Σ−, 1Δ, 1Σ+ and 3A″, 1A′, 1A″, respectively. The 3Σ−, 1Δ, 1Σ+ of MNX+ originate from the M+(2D) + NX(2Π) fragments, whereas the 3A″, 1A′, 1A″ states of M[NX]+ dissociate to M+(2S) + NX(2Π) as a result of avoided crossings. The MNX+ and M[NX]+ are real minima on the potential energy surface and their interconversions are possible. The M2+NX−/M2+[NX]− ionic structure is an accurate representation for their low‐lying electronic states. The Des of MNX+ species were found to depend on the dipole moment (μ) of the corresponding NX ligands and a linear relationship between these two parameters was observed.

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Ab initio exploration of low‐lying electronic states of linear and bent MNX⁺ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ariyarathna

2024

J Comput Chem

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Ground and Excited Electronic Structure Analysis of FeH with Correlated Wave Function Theory and Density Functional Approximations

Ariyarathna,

Leiding,

Neukirch

et al. 2024

J. Phys. Chem. A

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FeH is one of the most challenging diatomic molecules to study under electronic structure theory. Here, we have successfully studied 22 electronic states of FeH using ab initio multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), and coupled cluster singles, doubles, and perturbative triples [CCSD(T)] levels of theory. We report their potential energy curves (PECs), excitation energies, dissociation energies, equilibrium electronic configurations, and a series of spectroscopic constants with the use of augmented triple-ζ, quadruple-ζ, and quintuple-ζ quality correlation consistent basis sets. The scalar relativistic effects and active space and core electron correlation contribution on the properties of FeH are also explored. The use of a large CASSCF active space that includes 4s, 4p, 3d, and 4d orbitals of Fe and the 1s of H is critical for producing accurate full PECs with proper dissociations and predicting the exact order of the electronic states. Our findings are in harmony with the experimental results available in the literature and will serve as reference values for future studies of FeH. Furthermore, with the use of PECs, the total internal partition function sum (TIPS) of FeH was calculated across a range of temperatures. Finally, we exploited the single-reference nature of the a 6 Δ of FeH and its ionized product FeH + (X 5 Δ) to evaluate the associated density functional theory (DFT) errors on their dissociation energies and spectroscopic parameters.

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Ab initio electronic structure analysis of ground and excited states of HfN^0,+

Ariyarathna

2024

Phys. Chem. Chem. Phys.

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Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO

Abstract: Ab initio multi-reference configuration interaction (MRCI) and coupled cluster singles doubles and perturbative triples [CCSD(T)] levels of theory were used to study ground and excited electronic states of HfCO. We...

Cited by 5 publications

References 57 publications

Ab initio exploration of low‐lying electronic states of linear and bent MNX⁺ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ab initio exploration of low‐lying electronic states of linear and bent MNX⁺ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ground and Excited Electronic Structure Analysis of FeH with Correlated Wave Function Theory and Density Functional Approximations

Ab initio electronic structure analysis of ground and excited states of HfN^0,+

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Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO

Abstract: Ab initio multi-reference configuration interaction (MRCI) and coupled cluster singles doubles and perturbative triples [CCSD(T)] levels of theory were used to study ground and excited electronic states of HfCO. We...

Cited by 5 publications

References 57 publications

Ab initio exploration of low‐lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ab initio exploration of low‐lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ground and Excited Electronic Structure Analysis of FeH with Correlated Wave Function Theory and Density Functional Approximations

Ab initio electronic structure analysis of ground and excited states of HfN0,+

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Product

Resources

About

Ab initio exploration of low‐lying electronic states of linear and bent MNX⁺ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ab initio exploration of low‐lying electronic states of linear and bent MNX⁺ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins

Ab initio electronic structure analysis of ground and excited states of HfN^0,+