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- W946865523 abstract "获得T2O（X↑1A1）解析势能函数的主要困难在于Born-Oppenheimer近似下T2O（X↑1A1）与H2O（X↑1A1）势能函数的不可区分性.然而,在Born-Oppenheimer近似下,分子势能函数实际上是键长、键角这些内坐标的函数,内坐标与核的运动相关,因而与分子振动频率、力常数和同位素质量有关.基于这种关系,用核运动效应对Born-Oppenheimer近似下T2O（X↑1A1）的电子能量进行修正,可获得体现同位素氢和氚质量差异的力常数,其结果与有关文献值是相符的.然后用多体项展式理论和方法,并考虑T2O（X↑1A1）中两体项中的同位素效应,在确定T2O（X↑1A1）离解极限和离解能以及计算所有两体项参数的基础上,获得了T2O（X↑1A1）的解析势能函数.对应的等值势能图正确反映了T2O（X↑1A1）的平衡结构特征,以及T＋OT→T2O和O＋T2→T2O的反应特点,为后续的碰撞研究提供了条件." @default.
- W946865523 created "2016-06-24" @default.
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- W946865523 date "2008-01-01" @default.
- W946865523 modified "2023-09-23" @default.
- W946865523 title "氢同位素氚水T2O（X↑1A1）的解析势能函数" @default.
- W946865523 hasPublicationYear "2008" @default.
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