Pseudopotential molecular-structure calculations for alkali-metal-atom-H2 systems.
Pseudopotential molecular-structure calculations for alkali-metal-atom-H2 systems.
复制标题
碱金属原子 H2 体系的赝势分子结构计算。
DOI：
10.1103/physreva.32.2657
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发表时间：
1985
期刊：
影响因子：
--
通讯作者：
Pascale
中科院分区：
文献类型：
--
作者：
Rossi;Pascale
采用与l相关的赝势方法对碱金属原子-H2体系进行了双中心分子结构计算，得到了该体系在C∞ v和C2 v对称下基态和多个激发态的绝热势能.假设H2分子处于基态X1 g+（v= 0），键长固定在平衡值re = 1.4 Au。碱金属原子价电子与H2的相互作用用单中心有效相互作用来描述。结果一般是在良好的协议与从头计算表明这种方法的可靠性和实用性。目前的计算填补了缺乏有关这些系统的信息。
Two-center molecular-structure calculations using an l-dependent pseudopotential technique have been performed for alkali-metal-atom–H 2 systems, and the adiabatic potential energies for the ground states and numerous excited states of these systems have been obtained for the C∞ v and C 2 v symmetries. The H 2 molecule was assumed to lie in its ground state X 1 Σ g+(v= 0) and its bond length fixed to the equilibrium value r e= 1.4 au The interaction between the valence electron of the alkali-metal atom and H 2 is described by a one-center effective interaction which is modeled to reproduce differential elastic-scattering experimental data at low energies. The results are generally in good agreement with available ab initio calculations indicating the reliability and the usefulness of such an approach. The present calculations fill in the lack of information concerning most of these systems.