Molecular dynamics study of crystalline F2: Velocity autocorrelation functions and thermodynamic properties

Autor:	E. B. Halac, Z. Gamba
Rok vydání:	1990
Předmět:	Molecular dynamics Chemistry Phonon density of states Phonon Autocorrelation General Physics and Astronomy Physical chemistry Thermodynamics Physical and Theoretical Chemistry Phonon spectra Spectral line Power (physics) Monoclinic crystal system
Zdroj:	The Journal of Chemical Physics. 93:1959-1963
ISSN:	1089-7690 0021-9606
Popis:	Molecular dynamics simulation techniques have been applied to study the monoclinic and cubic phases of cyrstalline F2. Dynamical properties are analyzed by calculating the velocity autocorrelation functions and their associated power spectra. From the resulting phonon densities of states, thermodynamic properties are derived and compared with experimental data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a9ecf2ef605e546f3e08314c825848f7 https://doi.org/10.1063/1.459701 Zobrazit plný text záznamu