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

Issue:

2004年第03期

Page:

17-20

Research Field:

Publishing date:

Info

Title:

Calculation of crystal field theory on turquoise color forming

Author(s):

HAN Zhao-xin; LUAN Li-jun

School of Earth Sciences and Resources Management , Chang' an University , Xi' an 710054 , China

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

PACS:

P574.11

DOI:

-

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 .

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.

Memo

Memo:

-

Common functions

Last Update: 2004-09-20