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[1]韩照信,张锦刚,栾丽君.中心对称矿物中Cu2+六配位 的晶场势能和微扰矩阵元计算[J].地球科学与环境学报,2005,27(04):58-62.
　HAN Zhao-xin,ZHA NG Jin-g ang,LUAN Li-jun.Crystal Field Potential Energy and Minute Interference Matrix Element Calculation on 6-Coordinated Cu2+ in Mineral with Symmetric Conter[J].Journal of Earth Sciences and Environment,2005,27(04):58-62.
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中心对称矿物中Cu2+六配位 的晶场势能和微扰矩阵元计算(PDF)
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《地球科学与环境学报》[ISSN:1672-6561/CN:61-1423/P]

卷:
第27卷
期数:
2005年第04期
页码:
58-62
栏目:
出版日期:
2005-11-15

文章信息/Info

Title:
Crystal Field Potential Energy and Minute Interference Matrix Element Calculation on 6-Coordinated Cu2+ in Mineral with Symmetric Conter
作者:
韩照信; 张锦刚; 栾丽君
长安大学地球科学与国土资源学院,西安710054
Author(s):
HAN Zhao-xin; ZHA NG Jin-g ang; LUAN Li-jun
School of Earth Sciences and Resources Management, Chang’ an University, Xi’ an 710054, China
关键词:
晶场; 势能算符; 矩阵元计算; d轨道能量
Keywords:
crystal field;  potential operator;  matrix element calculation;  d-trajectory energy
分类号:
P574
DOI:
-
文献标志码:
A
摘要:
对于离子型或以离子键为主的晶体,其光学和磁学性质可用晶体场理论解释。通过晶场微扰 矩阵元的计算,可定量地确定晶场光谱谱带位置。以往资料无矩阵元的计算过程,只是给出了部分积分 结果,这不利于在任何对称情况下晶场微扰矩阵元的计算。推导了中心对称矿物的晶场势能算符,计算 了积分值,得出了矩阵元以系数Aλx,r2和r4的表达式。并以绿松石的结构数据为基础,计算了Cu2+的 晶场微扰矩阵元表达式中的系数Aλx,从而计算了各矩阵元,通过对称矩阵的对角化,最终求得绿松石 中Cu2+d轨道能量和晶体场谱带位置计算值。与实验资料对比,符合较好。因此,用晶体场理论和实 验资料相结合可定量地阐明具离子键晶体的呈色机制。
Abstract:
For the ion model crystals or the crystals in which the ionic bond is dominant, the optic and magnetic features can be interpreted by the crystal field theory. Through the calculation of crystal field minute interference matrix element,the po- sition of crystal field spectra can be defined mensurably. Although some calculation results have been given in literatazes, but the lack of the matrir element calculation procedure is not beneficial for the calculation in any circumstances. This paper de- duces the crystal field potential operator on the mineral which has center of symmetry, calculates the integrated value, and gets the matrix element formula expressed by modulus of Aλx, r2 and r4 . On the bas is of the structure data of turquoise, this paper calculates the modulus Aλxof crystal field minute interference matrix element of Cu2+ and calculate the other ma- trix elements. Through diagonal manipulation of symmetry matrix, as the result, the authors get the d-orbit energy and the position of crystal field spectra of Cu2+ in turquoise. Compared with the experiment datas, they are consistent. Therefore, combined with the experiment datas, this method can illustrate the color forming mechanism of ion crystal.

参考文献/References:

[1] 李高山 , 李英堂. 量子矿物学[M]. 北京:地质出版社 , 1994.
[2] [苏] A S 马尔福宁. 矿物物理学导论[M]. 李高山译. 北京 :地 质出版社 , 1984.
[3] 韩照信 , 栾丽君. 绿松石呈色的晶体场理论 计算[J] . 地球科学 与环境学报 , 2004 , 26(3):17 20.
[4] Cid-Dres dner H. Determinat ion and ref inemen t of the crys tal s tru cture of turquois[J] . Z K ri st al logr , 1965 , 121(1):87.
[5] Di az J. An ESR and opt ical study of tu rqu oi se[J] . Am Miner, 1971 , 56(05):773.

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备注/Memo

备注/Memo:
[收稿日期]2005-11-10
[基金项目]陕西省科委项目(97D03)
[作者简介]韩照信(1945-),男,山东曹县人,教授,从事矿物学教学与研究。
更新日期/Last Update: 1900-01-01