In this paper, the chemical bond features of the coordinate compound crystal [Mn (H2O)4 (NCS)2D·(18- C- 6) have been studied by means Mulliken's bond orders, charge distribution, and electronic density of states etc. calculated by means of CNDO/2 molecular orbital theory and based on a molecular fragment model of this compound. The results show that the main bonding fashion between the transition metal coordinate unit [Mn(H2O)4(NCS)2] and ether ring of 18-C-6 is quite highly localized hydrogen bond.
The relationship between activity coefficient and molecule exchanging energy of surfactants in the surface monolayer of binary surfactant aqueous solutions has been deduced with the help of two dimensional crystal model. The results show the relationship between the synergism of surfactants and the molecule exchanging energy. Through the parameter of molecule interaction( β s), the value of the molecule exchanging energy can be obtained by equation ε =2.3×10 -24 β s T that has been examined with six typical surfactant systems.
本文在H-Li(100)面吸附扩散的ab initio SCF势能面基础上构造了(H_2H+H)/Li(100)面相互作用的推广LEPS势能面,并用QCT方法研究了该体系的反应动力学行为。分析势能面特征得到:H_2在Li(100)面上的吸附无需活化能,H_2在Li(100)面上的解离吸附与吸附位及吸附模式密切相关,H_2的卧式解离比立式解离要容易得多。分析各种碰撞轨迹得到:低覆盖度下双氢原子的表面复合几率很小,H_2的表面解离几率受到H_2振动量子数的控制。本文构造了一种适合于动力学研究的气体-金属表面相互作用势能面,并且,动力学QCT计算结果能够对H_2表面活化的分子束实验作出合理的解释。
