COMPUTER-SIMULATIONS OF THE LINEWIDTH OF THE RAMAN Q-BRANCH IN FLUID NITROGEN

被引：32

作者：

MICHELS, JPJ

SCHEERBOOM, MIM

SCHOUTEN, JA

机构：

[1] Van Der Waals-Zeeman Laboratory, University of Amsterdam, 1018 XE, Amsterdam

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 19期

关键词：

D O I：

10.1063/1.470146

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By means of molecular dynamical simulations, the width of the Raman line in fluid N-2 is calculated at room temperature and pressures up to the melting line. The results are compared with experimental results for the linewidth and for the dephasing time. Detailed information is given about the relaxation mechanism of the vibrational frequency. For instance, a marked influence of the vibration-rotation coupling is seen, in particular at high pressures. Moreover, the time correlation function of the frequency reveals a long time behavior at high pressures. From a comparison of the simulated change in vibrational frequency as a function of pressure with experimental data for the Line shift, an estimate is made for the contribution of the so-called ''attractive part'' to that shift. (C) 1995 American Institute of Physics.

引用

页码：8338 / 8345

页数：8

共 31 条

[1] CALCULATED THERMODYNAMIC PROPERTIES AND PHASE-TRANSITIONS OF SOLID N2 AT TEMPERATURES 0-LESS-THAN-OR-EQUAL-TO-T-LESS-THAN-OR-EQUAL-TO-300K AND PRESSURES 0-LESS-THAN-OR-EQUAL-TO-P-LESS-THAN-OR-EQUAL-TO-100GPA [J].