NEAREST NEIGHBOR CONTRIBUTIONS TO THE ATOM ATOM PAIR DISTRIBUTION-FUNCTIONS OF LIQUID IODINE AND CHLORINE

被引:5
作者
DESANTIS, A [1 ]
GREGORI, A [1 ]
ROCCA, D [1 ]
机构
[1] UNIV ROME LA SAPIENZA,DIPARTMENTO FIS,I-00185 ROME,ITALY
关键词
D O I
10.1080/00268979200100471
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
The atom-atom pair distribution functions g(a-a)(r) of liquid iodine and chlorine are obtained from computer simulations which exploit anisotropic site potential models. The analysis of g(a-a)(r) in terms of microscopic configurations and nearest neighbours is performed. It is shown that the warped 'L' and the very canted parallel configurations due to nearest neighbours are able to give a significant contribution to g(a-a)(r) at interatomic distances of 7 or 8 angstrom where the next nearest neighbours dominate. The appearance of three peaks in the simulated g(a-a)(r) of liquid iodine, confirmed by recent neutron diffraction measurements, is naturally explained. The shoulder around r = 7 angstrom present in the g(a-a)(r) of liquid Cl2 is discussed.
引用
收藏
页码:653 / 658
页数:6
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