|本期目录/Table of Contents|

[1]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(03):17-20.
　HAN Zhao-xin,LUAN Li-jun.Calculation of crystal field theory on turquoise color forming[J].Journal of Earth Sciences and Environment,2004,26(03):17-20.
点击复制

绿松石呈色的晶体场理论计算(PDF)
分享到：

《地球科学与环境学报》[ISSN:1672-6561/CN:61-1423/P]

卷:
第26卷
期数:
2004年第03期
页码:
17-20
栏目:
出版日期:
2004-09-20

文章信息/Info

Title:
Calculation of crystal field theory on turquoise color forming
作者:
韩照信; 栾丽君
长安大学地球科学与国土资源学院,陕西西安710054
Author(s):
HAN Zhao-xin; LUAN Li-jun
School of Earth Sciences and Resources Management , Chang' an University , Xi' an 710054 , China
关键词:
绿松石; 呈色机制; 晶体场; 矩阵元; 势能
Keywords:
The electron fabric of Cu 2+ in turquoise is 3d 9 ;  Cu 2+ and its ligands;  four OH - and two H2O;  constitute centrosymmetric coordination octahedron.In crystal field;  d-trajectrories of five-superposition divide into
分类号:
P574.11
DOI:
-
文献标志码:
A
摘要:
绿松石中Cu2+电子组态为3d9,为中心对称配位八面体,配位体为4个OH-和2个H2O,在晶体 场作用下,五重简并的d轨道分裂为5个能量不同的轨道,dx2-y2为基态,其余为激发态,依跃迁选律, 从基态到四个激发态的跃迁为自旋允许跃迁,从而形成了铜离子吸收光谱的4条谱带。前人对绿松石 中Cu2+晶体场势能计算时,个别系数有误,笔者进行了修改,并补充了部分角度函数的积分值,从而使 结果得到了改进,计算谱带位置与实测可见光吸收光谱谱带位置十分接近。在进行晶体场势能计算时, 角度函数积分值是非常重要的,以往的资料只是直接给出了部分积分值,这在计算低对称配位八面体晶 体场势能时是不够的,这次重新计算了所有可能的角度函数积分值,对各种对称下配位八面体晶体场能 量的计算提供了可能。
Abstract:
The electron fabric of Cu 2+ in turquoise is 3d 9 , Cu 2+ and its ligands, four OH - and two H2O, constitute centrosymmetric coordination octahedron.In crystal field, d-trajectrories of five-superposition divide into five orbits which have various energy .dx2 -y2 is datum state , and the others are excitation states.According to transition select formula, the transitions from datum state to four excitation states are self -spin permitted transitions.Therefore , four absorption spectrum bands of Cu2 + is formed . While predecessors calculated crystal field potential of Cu2 +, some parameters were not correct.Now , we modify these parameters and supply partial anglar function calculus.So the result is improved .The calculated spectrum positions are close to those by measured. When calculating crystal field energy , angular function is very important .Old data only give partial calculus results, but it is very limited to those ores having low-symmetry coordination octahedron when calculate their crystal field energy .We re-calculate all of possible anglar function calculus, and this supplies possibility for crystal field calculation of coordination octahedron in all kinds of symmetry .

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] 林传易 .某些低对 称矿物中 二价铜离 子晶场 光谱的 计算[J] . 地球化学, 1979 ,3):222 ～ 229.
[3] [苏] A S .马尔福 宁 .矿物物 理学导 论[M] .李高山 , 等译 .北 京 :地质出版社 , 1984.
[4] 四川矿业学院数学教研组 .数学手册[M] .北京 :科学出版社 , 1979.
[5] Diaz , J .et al.An ESR and optical study of turquoise[J] .Am .Miner., 1971 ,56 ,5 ～ 6):773.

相似文献/References:

备注/Memo

备注/Memo:
[收稿日期]2003-07-09
[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,副教授,现从事矿物学教学与科研工作。
更新日期/Last Update: 2004-09-20