On the possibility of frozen nuclei
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Physics"
DOI: 10.1080/00268976.2020.1837405
Abstract: ABSTRACT Many molecular ‘quantum’ theories, like ‘quantum chemistry’, conceal that they are actually quantum-classical approaches – they treat one set of molecular degrees of freedom classically while the remaining degrees of freedom follow the laws… read more here.
Keywords: nuclei; possibility frozen; chemistry; frozen nuclei ... See more keywords
Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI+
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.857348
Abstract: In this work we quantitatively study the reliability of the frozen nuclei approximation for ultrafast dynamics. Specifically we study laser excitation of HCCI+ from its ground state to the first electronically excited state. The population… read more here.
Keywords: frozen nuclei; nuclei approximation; excitation; reliability frozen ... See more keywords