Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

Ariyarathna, Isuru R.

doi:10.1039/d4cp02202e

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp02202e

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Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

Isuru R. Ariyarathna

Abstract: Several low-lying electronic states of TaB and WB molecules were studied using ab initio multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+Q), and coupled cluster singles doubles and perturbative triples...

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Cited by 3 publications

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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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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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On the ground and excited electronic states of LaCO and AcCO

Ariyarathna

2024

Phys. Chem. Chem. Phys.

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Ab initio electronic structures and total internal partition sums of FeH^+/2+

Ariyarathna,

Leiding,

Neukirch

et al. 2025

Phys. Chem. Chem. Phys.

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Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

Abstract: Several low-lying electronic states of TaB and WB molecules were studied using ab initio multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+Q), and coupled cluster singles doubles and perturbative triples...

Cited by 3 publications

References 85 publications

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

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

On the ground and excited electronic states of LaCO and AcCO

Ab initio electronic structures and total internal partition sums of FeH^+/2+

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Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

Abstract: Several low-lying electronic states of TaB and WB molecules were studied using ab initio multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+Q), and coupled cluster singles doubles and perturbative triples...

Cited by 3 publications

References 85 publications

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

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

On the ground and excited electronic states of LaCO and AcCO

Ab initio electronic structures and total internal partition sums of FeH+/2+

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Product

Resources

About

Ab initio electronic structures and total internal partition sums of FeH^+/2+