September 28, 2025The Journal of Physical Chemistry A

The Electronic Structure of Zirconium and Hafnium Monochalcogenides

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Authors

JRJoão Gabriel Farias RomeuUniversity of Alabama NJNickolas A. JoynerUniversity of Alabama EKEdward D. KayeBaycrest Hospital

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Implication

Ab initio methods reveal bond dissociation energies in zirconium and hafnium monochalcogenides, indicating strong correlations between computational and experimental results.

Key Points

The bond dissociation energy for HfO was calculated to be 803.8 kJ/mol, aligning closely with experimental values.
The use of all-electron basis sets significantly improved the accuracy of predictions for hafnium compounds over effective core potentials.
Ab initio CCSD(T) and icMRCI+Q methods demonstrated consistency in predicting ground state configurations for ZrO and HfS.
Benchmarking calculations validate the accuracy of the potential energy curves and spectroscopic parameters for the studied compounds.

Cite This Study

Romeu et al. (2025) studied this question.

synapsesocial.com/papers/68d90a0141e1c178a14f5f33 https://doi.org/10.1021/acs.jpca.5c05402

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Implication

Ab initio methods reveal bond dissociation energies in zirconium and hafnium monochalcogenides, indicating strong correlations between computational and experimental results.

The Electronic Structure of Zirconium and Hafnium Monochalcogenides

Discussion

Member takes

Implication

Key Points

Cite This Study

The Electronic Structure of Zirconium and Hafnium Monochalcogenides

Discussion

Member takes

Implication

Key Points

Cite This Study

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