Atom−atom potentials via electron gas theory
Atom−atom potentials via electron gas theory
复制标题
基于电子气理论的原子-原子势
DOI：
--
复制
发表时间：
1986
期刊：
影响因子：
--
通讯作者：
M. Spackman
中科院分区：
文献类型：
--
作者：
M. Spackman
Gordon-Kim 电子气模型用于导出包含 Kr 以下原子的同原子对的一组短程排斥势。这些势与实验范德华和非键半径密切相关。给出了排斥势的单指数拟合，并与从实验和理论原子偶极子极化率和 C6 常数导出的近似色散能量项相结合，形成一组内部一致的 exp-6 形式的原子-原子势。
The Gordon–Kim electron gas model is used to derive a set of short range repulsive potentials for homoatomic pairs containing atoms up to Kr. These potentials correlate extremely well with experimental van der Waals and nonbonded radii. Single exponential fits to the repulsive potentials are given, and are combined with an approximate dispersion energy term derived from experimental and theoretical atomic dipole polarizabilities and C6 constants to form a set of internally consistent atom–atom potentials of the exp‐6 form.