收稿日期: 1996-07-25
修回日期: 1996-10-25
网络出版日期: 1997-04-01
基金资助
地矿部“八五”重大基础科研项目“岩浆期后成矿作用动力学”(项目编号:8502216)和国家自然科学基金重点项目“典型成矿区带的成矿作用动力学及其时空结构”(项目编号:49633120)”资助。
QUANTUM GEOCHEMISTRY:ART OF THE STATE,PROGRESSES AND PROSPECTS
Received date: 1996-07-25
Revised date: 1996-10-25
Online published: 1997-04-01
李向全 , 侯新伟 , 张莉 . 量子地球化学的研究进展和发展展望[J]. 地球科学进展, 1997 , 12(2) : 111 -117 . DOI: 10.11867/j.issn.1001-8166.1997.02.0111
Quantum geochemistry can be defined as quantum-mechanical methods applied to study structural physics and structural chemistry of geological materials.The paper tentatively discusses the art of the state,progresses and prospects of quantum geochemistry.It applies modern elctronic structure models and concepts to describe the distribution of elements in the geochemical spheres,electronic structures,physical properties,mineral surface
properties,and dynamic system of the factors controlling stabilities.It is quite difficult to study these problems experimentally,while quantum mechanical calculations may have great advantage in evaluating such quantities in high-pressure and-temperature solids,in melts and solutions of mineralogical and geochemical species.
1 Goldschmidt V M.The principles of distribution of chemical elements in minerals and rocks.J Chem Soc Lond,1937,655-673.
2 Ringword A E.The principles governing trace element distribution during magmatic crystallization.Geochim Cosmochim Acta,1955,7:189-202.
3 Burns R G.Mineralogical Applications of Crystal Field Theory.2nd ed.New York:Cambridge,1993.
4 Orgel L E.An Introduction to Transition Metal Chemistry;Ligand Field Theory.London:Methuen,1966.
5 Tossell J A,Vaughan D J.Theoretical Geochemistry: Application of Quantum Mechanics in the Earth and Mineral Sciences.New York: Oxford,1992.
6 徐昕,王南钦,吕鑫,等.量子化学的研究现状、发展趋势与展望.化学进展,1996,8(1):30-42.
7 Sherman D M.Molecular orbital (SCF-X α SW)theory of metal-metal charge transfer processes in minerals,ⅠApplication to Fe2+→Ti3+ charge transfer and“electron delocalization”in mixed-valence iron oxides and silicates,ⅡApplication to Fe2+→Ti3+ charge transfer in oxides and silicates. Phys Chem Minerals,1987,14:355-367.
8 李明,曹阳.适于微机使用的EHMO晶体轨道程序及其在超导体研究中的应用.计算机与应用化学,1995,12(2):137-140.
9 袁万明.硅酸盐熔体结构与某些地质特征的关系.岩石学报,1994,10(3):301-310.
10 Jensen W B.The Lewis Acid-Base Concepts:An Overview.New York:Wiley,1980.
11 Burns P C,Hawthorne F C.Mixed-ligand Cu2+ Φ6 octahedra in minerals:observed stereochemistry and Hartree-Fock calculations. Can Mineral,1995,33:1177-1188.
12 於崇文.成矿作用动力学:理论体系和方法论.地学前缘,1994,1(3～4):54-82.
13 Xiao Y,Lasaga A C.Applications of ab initio quantum mechanical potential surfaces to mineral physics calculations.Mineral Mag,1994,58A:992-993.
14 Duke C B.Structural chemistry of the cleavage faces of compound semiconductors. J Vac Sci Technol,1983,B1:732-735.
15 Harrison W.Electronic Structure and the Properties of Solids.San Francisco:W H Freeman &Co,1980.
16 Price G D, Parker S C.Computer simulations of the structural and physical properties of the divine and spinel polymorphs of Mg2SiO4.Phys Chem Mineral,1984,10:209-216.
17 Moruzzi V L,Williams A R,Janak J F.Local density theory of metallic cohesion.Phys Rev,1977,B15:2854-2857.
18 Bukowinski M S T,Knopoff L.Electronic transition in iron and properties of the core.Geophys Res Lett,1976,3:45-48.
19 Boness D A,Brown J M.The electronic band structure of iron,sulfur and oxygen at high pressure and the earth′s core.J Geophys Res,1990,95B:21712-21730.
20 Sherman D M.Chemical bonding and the incorporation of potassium into the earth′s core.Geophys Res Lett,1990,17:693-696.
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