Reduced-Dimensionality Quantum Dynamics Study of the <sup>3</sup>Fe(CO)<sub>4</sub> + H<sub>2</sub> → <sup>1</sup>FeH<sub>2</sub>(CO)<sub>4</sub> Spin-inversion Reaction

Reduced-Dimensionality Quantum Dynamics Study of the <sup>3</sup>Fe(CO)<sub>4</sub> + H<sub>2</sub> → <sup>1</sup>FeH<sub>2</sub>(CO)<sub>4</sub> Spin-inversion Reaction

Many chemical reactions of transition metal compounds involve a change in spin state via spin inversion, which is induced by relativistic spin-orbit coupling. In this work, we theoretically study the efficiency of a typical spin-inversion reaction, <sup>3</sup>Fe(CO)<sub>4</sub&...

Full description

Bibliographic Details
Main Authors: Toshiyuki Takayanagi, Yuya Watabe, Takaaki Miyazaki
Format: Article
Language:English
Published: MDPI AG 2020-02-01
Series:Molecules
Subjects:
spin crossover
spin inversion
reaction dynamics
nonadiabatic transition
spin-orbit coupling
wave packet
crossing point
cumulative reaction probability
Online Access:https://www.mdpi.com/1420-3049/25/4/882

Internet

https://www.mdpi.com/1420-3049/25/4/882

Similar Items