(1. 武汉理工大学 材料复合新技术国家重点实验室, 武汉 430070;
2. 中国地质大学 地球科学与国土资源学院, 北京 100083)
摘 要: 攀枝花钒钛磁铁矿矿床为富集钒、钛、铁等过渡元素的典型岩浆矿床。运用量子地球化学的理论和方法研究了该矿床的元素组合、分配及变化特征，并用量子地球化学的ab initio HartreeFock分子轨道法对钛磁铁矿和钛铁矿晶体结构进行了模拟计算。结果表明：在其结晶过程中， V， Ti， Fe等成矿元素富集于钛磁铁矿和钛铁矿中而形成钒钛磁铁矿，矿床受其晶体结构形成过程的能量最低原则控制。
关键字: 量子地球化学； ab initio HartreeFock分子轨道； 钛磁铁矿； 钛铁矿
（1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing，Wuhan University of Technology， Wuhan 430070, P.R.China;
2. School of the Earth Sciences and Land Resources， China University of Geosciences， Beijing 100083, P.R.China）
Abstract: Panzhihua vanadic titanomagnetite ore deposit is characterized by highconcentration of transition elements V， Ti and Fe etc. The theory and method ofquantum geochemistry were applied to study the energy factors of primary oreforming elements and their geochemical characterizations. The crystal structure models oftitanomagnetite and ilmenite were calculated by ab initio HartreeFock molecularorbital method. The results show that the primary oreforming elements are controlled by the principle of energy minimization during the crystallization processes, and V， Ti， Fe and other oreforming elements are reconcentrated in titanomagnetite and ilmenite.
Key words: quantum geochemistry; ab initio HartreeFock molecularorbital; titanomagnetite; ilmenite
