Modeling of Manganese Atom and Dimer Isolated in Solid Rare Gases: Structure, Stability, and Effect on Spin Coupling

Structures and energies of the trapping sites of manganese atom and dimer in solid Ar, Kr, and Xe are investigated within the classical model, which balances local distortion and long-range crystal order of the host and provides a means to estimate the relative site stabilities. The model is impleme...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (12), p.2429-2441
Hauptverfasser:	Kleshchina, Nadezhda N, Korchagina, Kseniia A, Bezrukov, Dmitry S, Buchachenko, Alexei A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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