Chiral fluctuations in achiral clusters and liquids via molecular dynamics simulations

Autor:	Randall A. LaViolette, Robert A. Harris
Rok vydání:	2002
Předmět:	Molecular dynamics Correlation function Computational chemistry Chemical physics Terahertz radiation Chemistry Tetrachloride Cluster (physics) General Physics and Astronomy Molecule Spectral density Physical and Theoretical Chemistry Chirality (chemistry)
Zdroj:	The Journal of Chemical Physics. 116:7104-7108
ISSN:	1089-7690 0021-9606
Popis:	A chiral correlation function described previously [R. A. Harris, J. Chem. Phys. 115, 10577 (2001)] is employed here to detect chiral fluctuations in achiral systems. For the sake of illustration, classical constant volume and energy molecular dynamics simulations were employed in order to generate trajectories for each of the following systems: clusters of 4 to 119 water molecules in vacuum, a cluster of 6 water molecules in liquid carbon tetrachloride, the neat carbon tetrachloride liquid, and water itself. The power spectrum of the normalized chiral correlation function also has been calculated for each of these systems. The simulation results suggest that the chiral fluctuations, through their correlations, could give statistically significant signals from about 1 GHz for the liquids, to 10–100 GHz for either the solvated or the intermediate clusters, to 500 GHz–1 THz for the smallest clusters.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1d0a46b4dd5515b045d4b42586fa29df https://doi.org/10.1063/1.1464825 Zobrazit plný text záznamu