Analytic potential energy functions for hydrogen isotopic molecules

作者：Zhang L^*; Zhong ZK; Zhu ZY; Sun Y; Zhu ZH

来源：Chinese Journal of Chemical Physics, 2003, 16(6): 455-458.

• hydrogen isotopic molecules
• Extended Rydberg( ER) function
• isotopic exchange

The first step is to derive the Extended Rydberg (ER) function for hydrogen isotopic molecules using spectroscopic data and to calculate the spectroscopic data of OT(X(2)Pi(i)) based on the isotopic effect. Then, it will be possible to have the potential energy functions of triatomics, such as DTO. These ER functions will be used to study thermodynamics and molecular dynamics for the separation of T-2 from heavy water. In addition, It is found from the maximum of isotopic shift that DeltaE(v) (H-2)approximate toDeltaE(v) (T-2) at the vibration quantum number v(max)approximate to11.5, DeltaE(v) (H-2)>DeltaE(v) (T-2) if v<v(max) and &UDelta;E-v (H-2)v(max). Therefore, the equilibrium will move to heavy isotopic at the lower temperature and to light isotopic at the higher temperature. This result is in agreement with that of reference with different methods.

• 出版日期2003-12
• 单位四川大学