4.6 Article

Remarks on the Validity of the Fixed Nuclei Approximation in Quantum Electron Dynamics

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JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 46, 页码 11107-11110

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AMER CHEMICAL SOC
DOI: 10.1021/jp304140r

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  1. Deutsche Forschungsgemeinschaft [Ne873/4-1]

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In this paper we report quantum dynamical simulations that test the fixed nuclei approximation, which is usually invoked in ab initio correlated electron dynamics.. We do so by employing a recently developed method, called multiconfiguration electron nuclear dynamics. Additionally, We discuss the influence of the multiconfiguration expansion length on the results.

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