Intermolecular potentials for ammonia based on SCF–MO calculations
Intermolecular potentials for ammonia based on SCF–MO calculations
复制标题
基于 SCF-MO 计算的氨分子间势
DOI：
10.1063/1.441228
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发表时间：
1981
影响因子：
4.4
通讯作者：
R. Righini
中科院分区：
文献类型：
--
作者：
A. Hinchliffe;D. Bounds;M. Klein;I. R. Mcdonald;R. Righini
氨二聚体的SCF分子轨道计算结果已部分用于参数化一组原子-原子势。当与电荷分布相结合，再现实验的偶极和四极矩的单体，并与独立的估计的分散能，由此产生的分子间的潜力产生一个公平的描述氨的凝聚相的某些属性。预计液氨具有弱缔合特性。
The results of SCF molecular orbital calculations on the ammonia dimer have been used in part to parameterize a set of atom–atom potentials. When combined with a charge distribution which reproduces the experimental dipole and quadrupole moments of the monomer, and with independent estimates of the dispersion energy, the resulting intermolecular potential yields a fair description of certain properties of the condensed phases of ammonia. Liquid ammonia is predicted to have a weakly associated character.