摘要
本文论述了电子-振动近似理论,并应用于TiH2、TiD2和TiT2基态3A2的计算,即用单个分子TiH2、TiD2和TiT2中的电子和振动能量和熵近似代表他们处于固态时的能量和熵,所得到的金属钛的氢化热力学函数ΔH0、ΔS0、ΔG0以及平衡压力与温度的关系,与文献符合很好.这表明电子振动近似理论的可应用性.计算方法为密度泛函理论B3P86/6-311G**.在此基础上进一步计算氢同位素在金属钛中的溶解度,结果合理.
The present work evaluates so-called electron-vibration motion approximation theory (EVMAT) and examines its applicability by the calculations of the ground states ()~3A_2 for TiH_2,TiD_2 and TiT_2,that is,the electronic and vibrational energy and entropy of single molecules TiH_2、TiD_2 and TiT_2 are approximately used as the energy and entropy in their solid states.Based on this,the calculated results of hydrogenation(and its isotopes) thermodymical functions of metallic titanium ΔH^0、ΔS^0、ΔG^0 and equilibrium pressure with temperature are in quite agreeable with experimental data,which confirm the EVMAT theory quite reasonable.The calculational method is density functional theory DFT/6-311G^(**).The solubility of isotopic-hydrogen in metallic titanium have also been calculated,which is acceptable.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2006年第5期843-849,共7页
Journal of Atomic and Molecular Physics
基金
中国工程物理研究院重大项目(Z20030501)
关键词
电子振动近似理论
氢同位素分子
溶解度
Electron-vibration motion approximation theory,hydrogen isotope,solubility
