What question did this study set out to answer?

To determine the in-crystal dipole polarizabilities of singly and doubly charged anions (F−, Cl−, O2−, and S2−) subjected to a harmonic oscillator confining potential using high-level coupled-cluster calculations.

December 2, 2014The Journal of Chemical Physics

CCSD(T) calculations of confined systems: In-crystal polarizabilities of F−, Cl−, O2 −, and S2 −

View Full Paper

Ask AI

Bookmark

Authors

FHFilip HolkaSlovak University of Technology in Bratislava MUMiroslav UrbanComenius University Bratislava PNPavel NeográdyComenius University Bratislava

Discussion

Member takes

Implication

Computational modeling study reveals confinement effects on anion polarizabilities in crystals, indicating that confining potential scales linearly with cation ionic radius.

Key Points

To determine the in-crystal dipole polarizabilities of singly and doubly charged anions (F−, Cl−, O2−, and S2−) subjected to a harmonic oscillator confining potential using high-level coupled-cluster calculations.
Modeled singly (F−, Cl−) and doubly charged (O2−, S2−) anions enclosed within an external harmonic oscillator confining potential.
Computed electronic structures and dipole polarizabilities using restricted Hartree-Fock (RHF) and coupled-cluster theory with single, double, and noniterative triple excitations [CCSD(T)].
Calibrated confinement strength parameters against experimental crystal training data and parameterized them against cation ionic radii to predict polarizabilities in diverse salts (e.g., LiF, NaCl, MgO, BaS).
Unconfined O2− and S2− exhibited unrealistically high polarizabilities caused by RHF instability, but weak harmonic confinement stabilized RHF solutions, eliminated broken-symmetry states, and substantially lowered CCSD(T) polarizabilities.
Doubly charged anions demonstrated markedly greater sensitivity to confinement potential strength than singly charged halogen anions.
A linear relationship between the optimal confinement parameter and cation ionic radius enabled systematic calculation of isotropic dipole polarizabilities across multiple halogen, oxygen, and sulfur crystal lattices.

Cite This Study

Holka et al. (2014) studied this question.

synapsesocial.com/papers/6a104d46d478ddac0ffca924 https://doi.org/10.1063/1.4902353

View Full Paper

Ask AI

Bookmark

Implication

Computational modeling study reveals confinement effects on anion polarizabilities in crystals, indicating that confining potential scales linearly with cation ionic radius.

CCSD(T) calculations of confined systems: In-crystal polarizabilities of F−, Cl−, O2 −, and S2 −

Discussion

Member takes

Implication

Key Points

Cite This Study

CCSD(T) calculations of confined systems: In-crystal polarizabilities of F−, Cl−, O2 −, and S2 −

Discussion

Member takes

Implication

Key Points

Cite This Study

Also Consider

Also Consider