INTRA-MOLECULAR FORCE-FIELDS FOR THE WATER-MOLECULES IN CUCL2 . 2H2O AND CASO4 . 2H2O

被引:9
作者
ERIKSSON, A
LINDGREN, J
机构
[1] Institute of Chemistry, University of Uppsala, S-751 21 Uppsala
关键词
D O I
10.1016/0022-2860(79)80329-4
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
Harmonic intramolecular force fields for the water molecules in CuCl2 · 2H2O and CaSO4 · 2H2O have been calculated. The calculations are based on earlier infrared data on isotopically dilute H2O, HDO and D2O molecules, where anharmonicity corrections have been applied to the observed wavenumbers. A linear relationship between the force constants Fr and Frr has been found for symmetric water molecules. © 1979.
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页码:97 / 102
页数:6
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