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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Effective reduced mass calculated in a non-minimal basis set within a non-adiabatic formulation of the ground state hydrogen atoms interaction problem
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Effective reduced mass calculated in a non-minimal basis set within a non-adiabatic formulation of the ground state hydrogen atoms interaction problem

机译:在基态氢原子相互作用问题的非绝热公式中以非最小基数计算的有效减少的质量

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摘要

The variation with the internuclear distance R of the effective reduced mass for the relative motion of two ground state hydrogen atoms is determined in the general frame of the resonating group method (RGM) using a larger basis set than in our previous work. Stabilised values with respect to the basis length are displayed for R >= 3.6 a_0 for X~1#SIGMA#_g~+ state and for R >= 4.5 a_0 for the a X~3#SIGMA#_u~+ state i.e. in the range of R accessible in the collisions of cold hydrogen atoms.
机译:对于两个基态氢原子的相对运动,有效还原质量的核间距离R的变化是在共振基团方法(RGM)的一般框架中使用比我们以前的工作更大的基础确定的。对于X〜1#SIGMA#_g〜+状态,对于R> = 3.6 a_0显示相对于基长的稳定值;对于X〜3#SIGMA#_u〜+状态,对于R> = 4.5 a_0显示稳定值。在冷氢原子的碰撞中可达到的R的范围

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