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electron-vibration motion approximation theory
相关语句
  电子振动近似理论
     Electron-vibration motion approximation theory (EVMAT) and the solubility of isotopic-hydrogen in metallic titanium
     电子振动近似理论和氢同位素在金属钛中的溶解度(三)
短句来源
     The electronic and vibrational energy and entropy of single molecules TiH_2,TiD_2 and TiT_2 are used as the energy and entropy in their solid states approximately, which is called the electron-vibration motion approximation theory(EVMAT).
     应用电子振动近似理论,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.
短句来源
  相似匹配句对
     Electron Cooling
     电子冷却
短句来源
     Free electron
     自由電子
短句来源
     SINGLE-ELECTRON TRANSISTOR
     单电子晶体管
短句来源
     Single-electron memories
     单电子存储器
短句来源
     The motion of electron beam in toroid
     电子束在弯曲螺线管中的运动
短句来源
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The ground states of TiH_2,TiD_2 and TiT_2 are determined as ~3A_2 based on atomic and molecular statics and ground theory. The energy E, heat capacity C_v and entropy S of hydrogen isotopic molecules and its titanium compounds have been calculated using density functional theory (DFT) with basis set 6-311G* .The electronic and vibrational energy and entropy of single molecules TiH_2,TiD_2 and TiT_2 are used as the energy and entropy in their solid states approximately, which is called the electron-vibration...

The ground states of TiH_2,TiD_2 and TiT_2 are determined as ~3A_2 based on atomic and molecular statics and ground theory. The energy E, heat capacity C_v and entropy S of hydrogen isotopic molecules and its titanium compounds have been calculated using density functional theory (DFT) with basis set 6-311G* .The electronic and vibrational energy and entropy of single molecules TiH_2,TiD_2 and TiT_2 are used as the energy and entropy in their solid states approximately, which is called the electron-vibration motion approximation theory(EVMAT). The calculated results of hydrogenation (and of its isotopes) thermodymical functions ΔH~0,ΔS~0,ΔG~0 and equilibrium pressure of metallic titanium changing with temperature are in good agreement with experimental data,which confirms EVMAT theory further.

根据原子分子反应静力学和群论,确定TiH2,TiD2和TiT2的基电子状态为3A2.应用基函数6-311G**和密度泛函理论B3P86方法,全电子计算了氢同位素分子及其钛化物的能量E、定容热容Cv和熵S.应用电子振动近似理论,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.计算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,选用金属钛作为中子靶是很正确的.

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...

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.

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.

 
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