Effective Modes Method to Estimate the Temperature of Weakly Bound Molecular Systems

Autor:	Dmitrii N. Trubnikov, E. D. Belega, A. I. Chulichkov
Rok vydání:	2020
Předmět:	Physics Computational Mechanics General Physics and Astronomy 02 engineering and technology Molecular systems 01 natural sciences 010305 fluids & plasmas Microcanonical ensemble 020303 mechanical engineering & transports 0203 mechanical engineering Mechanics of Materials Normal mode 0103 physical sciences Principal component analysis Cluster (physics) Molecule Statistical physics Energy (signal processing)
Zdroj:	Doklady Physics. 65:355-358
ISSN:	1562-6903 1028-3358
DOI:	10.1134/s1028335820100018
Popis:	The paper proposes an approach to estimate the number of modes of collective movement of particles in weakly bound molecular systems, based on the principal component analysis. The example of the water molecule cluster (H2O)8 shows significant differences in estimates of the number of effective and normal modes and establishes energy and time threshold criteria for the applicability of the normal modes method.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8a72b4bd62dcac7f6a78ae18254ab032 https://doi.org/10.1134/s1028335820100018 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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