(1. 武漢理工大學(xué) 材料復(fù)合新技術(shù)國(guó)家重點(diǎn)實(shí)驗(yàn)室, 武漢 430070;
2. 中國(guó)地質(zhì)大學(xué) 地球科學(xué)與國(guó)土資源學(xué)院, 北京 100083)
摘 要: 攀枝花釩鈦磁鐵礦礦床為富集釩、鈦、鐵等過(guò)渡元素的典型巖漿礦床。運(yùn)用量子地球化學(xué)的理論和方法研究了該礦床的元素組合、分配及變化特征，并用量子地球化學(xué)的ab initio HartreeFock分子軌道法對(duì)鈦磁鐵礦和鈦鐵礦晶體結(jié)構(gòu)進(jìn)行了模擬計(jì)算。結(jié)果表明：在其結(jié)晶過(guò)程中， V， Ti， Fe等成礦元素富集于鈦磁鐵礦和鈦鐵礦中而形成釩鈦磁鐵礦，礦床受其晶體結(jié)構(gòu)形成過(guò)程的能量最低原則控制。
關(guān)鍵字: 量子地球化學(xué)； ab initio HartreeFock分子軌道； 鈦磁鐵礦； 鈦鐵礦
（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
