Can I read Spin-Orbit Coupling in W + NH3 Reaction on EtoBox?

Spin-Orbit Coupling in W + NH3 Reaction by carsoneddlisege is a document available to read on EtoBox.

What is Spin-Orbit Coupling in W + NH3 Reaction about?

This article investigates the hydrogen-transfer reaction of W + NH3 leading to N≡WH3, analyzing four possible diabatic pathways and the role of spin-orbit coupling and intersystem crossings in the reaction mechanism. Using ab initio and DFT methods, the study identifies intermediates, transition states, and products, revealing that two intersystem crossings significantly alter the reaction pathways. The proposed reaction pathway has an exothermicity of 72.8 kcal/mol, aligning with experimental measurements.

Author

carsoneddlisege

Language

EN