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Analytic Potential Energy Functions for Hydrogen Isotopic Molecules
Zhang Li,Zhong Zhengkun,Zhu Zhiyan,Sun Ying,Zhu Zhenghe
Author NameAffiliationE-mail
Zhang Li Institute ofAtomic andMolecular Physics, Sichuan University, Chengdu 610065 zhuxm@pridns.scu.edu.cn 
Zhong Zhengkun China Academy ofEngineering and Physics, Mianyang 621900  
Zhu Zhiyan Institute ofAtomic andMolecular Physics, Sichuan University, Chengdu 610065  
Sun Ying China Academy ofEngineering and Physics, Mianyang 621900  
Zhu Zhenghe Institute ofAtomic andMolecular Physics, Sichuan University, Chengdu 610065  
Abstract:
The first step is to derive the Extended Rydberg(ER)function for hydrogen isotopic molecules using spectroscopic data and to calculate the spectroscopic data ofOT(X2Пi) based on the isotopic effect. Then, itwill be possible to have the potential energy functions of triatomics, such as DTO. These ER functionswill be used to studythermodynamics and molecular dynamics for the separation ofT2from heavywater. In addition, It is found fromthe maximumof isotopic shift that△Ev(H2)≈△Ev(T2) at the vibration quantum numbervmax≈11.5,△Ev(H2)>△Ev(T2) ifvvmax. Therefore, the equilibriumwill move to heavy isotopic at the lower temperature and to light isotopic at the higher temperature. This result is in agreementwith that of reference with different methods.
Key words:  Hydrogen isotopic molecules, Extended Rydberg(ER)function, Isotopic exchange
FundProject:
氢同位素双原子分子的解析势能函数
张莉*,钟正坤,朱志艳,孙颖,朱正和
摘要:
研究从重水中分离出T2 .首先,根据光谱常数导出氢同位素双原子分子Extended Rydberg的分析函数,基于同位素效应计算OT(X 2Пi)的光谱常数,有助导出三原子分子,如DTO 的解析势能函数.将这些Extended Rydberg解析势能函数用于氘交换分离氚的热力学与分子反应动力学研究.此外,由同位素位移极值得到当振动量子数vmax≈11.5,振动能级间隔△Ev(H2)≈△Ev(T2),若v△Ev(T2)和v>vmax时,△Ev(H2)<△Ev(T2).因而,温度较低时,平衡移向T2;温度较高时,平衡移向H2 .与文献结果相似 ,而导出方法不同.
关键词:  氢同位素分子  Extended Rydberg函数  同位素交换
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