Physical substance of recoil term in molecular dynamics

Computational and Theoretical Chemistry（2022）

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摘要

•Existing theory of recoil term only takes derivative coupling, that is incorrect.•We find recoil term consists of two parts: dispersion and derivative coupling.•Competition between dispersion and derivative coupling forms “impulse”.•Physical substance of recoil term is “impulse” produced by reaction force in nuclei.•Work in recoil process is integrable, there is no friction effect.

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关键词

Molecular dynamics,Recoil,Derivative coupling,Dispersion,Impulse

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