Details

Autor(en) / Beteiligte

• Stassen, Hubert
• Steele, William A

Titel

Translational and Rotational Contributions to the Quadrupole-Induced Dipole Absorption in Liquid CS2

Ist Teil von

• The journal of physical chemistry. B, 1997-10, Vol.101 (43), p.8774-8781

Ort / Verlag

American Chemical Society

Erscheinungsjahr

1997

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Molecular dynamics computer simulations of CS2 at 298 K and vapor−liquid coexistence have been utilized to calculate time correlation functions for the velocities (time derivatives) of the quadrupole-induced dipole moments in the liquid. It is shown that the correlation functions for these dipole velocities can be used to reproduce the corresponding time correlation functions for the dipole moments. The velocity time correlation functions give an insight into the translation−rotation coupling in this liquid, especially in connection with the spectral time correlation functions corresponding to far-infrared absorption. The time derivative two-, three-, and four-body contributions to the spectral correlation functions are evaluated, and the relative importance of the translational and the various rotational contributions to these and the collective functions is discussed.