1ST DIRECT OBSERVATION OF ORIENTATIONALLY CORRELATED MOLECULES IN CO2(I) BY NEUTRON-DIFFRACTION

被引:35
作者
ADYA, AK
WORMALD, CJ
机构
[1] School of Chemistry, University of Bristol, Bristol, BS8 ITS, Cantocks Close
关键词
D O I
10.1080/00268979100102541
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 structure factors S(Q) of the molecular fluid CO2 have been obtained at four different thermodynamic states, viz., CO2(1) at 220 K, 58 bar; 290 K. 60 bar: 303 K, 77 bar and CO2(g) at 303 K, 60 bar. The S(Q) of CO2(1) at 220 K show's a shoulder on the high-Q side of the main diffraction peak which is taken by some authors as evidence of the existence of orientational correlations between neighbouring molecules. The effect of strong quadrupole-quadrupole interactions in CO2 on its structure is examined in terms of orientational correlations. The real space G(r) results show for the first time direct evidence for the existence of orientationally correlated molecules in CO2(1) at a very short range (approximately 3.3 angstrom). These correlations disappear with increase of temperature. None of the models or the computer simulation data reported so far has reproduced these or similar effects.
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页码:735 / 746
页数:12
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