Molecular reaction dynamics

branch of physical chemistry that deals with observing and understang chemical reactions in real time and on an atomistic basis

research problem

MaRDI QIDQ6684646FDOCommunityMathModDB

Description

Although there were first attempts in the 1930s (first trajectory calculations for H+H2 reaction calculated by Polanyi in Berlin-Dahlem), this field has strongy evolved since the 1970s and 1980s with the upcoming of short laser pulses.

Mathematical models

classical dynamics model, quantum model (closed system), mixed quantum-classical dynamics, quantum model (open system)

Further links

Item	Property
molecular dynamics simulation	specialized by
molecular physics	contains
physical chemistry	contains

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