Ground and low-lying electronic states of the diatomic molecule TiV from quantitative multireference ab initio calculations.

Magdalene Liosi; Aristotle Papakondylis

doi:10.1039/d6cp00590j

January 1, 2026Physical Chemistry Chemical PhysicsOpen Access

Ground and low-lying electronic states of the diatomic molecule TiV from quantitative multireference ab initio calculations.

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Key Points

This research investigates the lowest electronic states of the diatomic molecule TiV.
Utilized first principles calculations based on the multireference configuration interaction technique.
Employed large correlation consistent basis sets for accurate results.
Identified the ground electronic state and other low-lying states of the TiV molecule.

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Implication

First principles calculations reveal ground and low-lying states of diatomic TiV, indicating insights into transition intermetallic properties.

Abstract

The lowest electronic states of the transition intermetallic TiV molecule have been studied by first principles employing the multireference configuration interaction technique and large correlation consistent basis sets. The ground...

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Liosi et al. (2026) studied this question.

synapsesocial.com/papers/69faa2e204f884e66b533846 https://doi.org/10.1039/d6cp00590j

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Ground and low-lying electronic states of the diatomic molecule TiV from quantitative multireference ab initio calculations.

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Ground and low-lying electronic states of the diatomic molecule TiV from quantitative multireference ab initio calculations.

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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