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The Original Study of Connection between Chrome Green’s Lattice Parameters and Its Properties Yang Lijun, Wei Xiwen*, Wu Yuquan#, Liu Chun#,
Sang Hongqi# Abstract The crystal structure, chroma and chromatism of chrome greens
were analyzed . Using ab initio calculation at the UHF level with a 6-311G basis set, the
cluster models of chrome greens were calculated and the results were analyzed by taking
Bayer standard sample's lattice parameters as basic point. It shows that, in the range of
the deviation among the lattice parameters, the Bayer sample's energy is not at the
lowermost point; that the little change of lattice parameters will bring obvious effect to
properties of the pigments; that the increase of lattice parameters has more influence on
properties of the pigments than that the decrease of it; the properties of the pigments
are more sensible to the change of the parameter a than to the change of the
parameter c. 氧化铬绿晶胞参数变化与颜料性能关系初探 杨丽君 魏锡文* 吴育全# 刘 春# 桑宏齐#(重庆大学化学化工学院 重庆 400044 #重庆民丰农化集团 重庆 400033) 摘要 对国内外一些有代表性的铬绿产品进行了晶体结构和色度色差分析。以Bayer标准铬绿样品的晶胞参数为基点，使用UHF/6-311G方法，对氧化铬绿模型体系进行了从头计算和理论分析。结果表明，在所选各铬绿样品晶胞参数偏离Bayer样品参数的范围内，Bayer样品并不处于总能量最低点；晶胞参数的微小变化对铬绿颜料性能有明显影响;晶胞参数增大比减小对颜料性能的影响大;氧化铬绿颜料性能对晶胞参数a的改变比对参数c的改变要敏感。关键词 氧化铬绿 晶胞参数 从头计算 吸收光 呈色 杨丽君 女，26岁，硕士生，现从事材料化学的研究。*联系人2002-05-07收稿，2002-09-24修回 |