dissociation n. 1.分解,分裂,分离。 2.【生物学】离异,分化变异(体);【化学】离解(作用);【心理学】分裂;【统计学】不相联。 the dissociation of church and state 政教分离。 dissociation of ideas 观念的不相联。 electrolytic dissociation 【物理学】电离(作用)。
Bond dissociation energies of organic compounds 有机化合物的键离解能
Theoretical study on the geometry and bond dissociation energy of tri - egdn and tetra - egdn 的几何结构和键裂解能的理论研究
Bond dissociation energy 键的离解能
Bond dissociation energies 键离解能
The inverse symmetry broken at the calculation of the dissociation energy using density function theory has been discussed 并探讨了有关dft方法在计算体系离解能时的“反对称性破坏”问题。
The analysis of the dissociation energy indicates that five structures were linked by the strong interaction , other two structures were linked by chemical bond . 1 . 3 分析了它们的离解能,表明存在5种构型以较强的相互作用相结合,而另2种构型则是以化学键的形式存在。
It is indicated by quantum chemistry calculation that dissociation energy of ti , c and si is 108kj / mol , 499 . 7 kj / mol and 626 . 1 kj / mol , respectively , coincided well with the experimental ones found in literatures 量子化学计算表明其离解能分别为108kj mol 、 499 . 7kj mol和626 . 1kj mol ,与文献报道的试验值吻合。离解能数据及速率常数的计算均证明ti的离解较为容易。
We research on the carbon dioxide dimers ( c2h and c2v ) by dft too . the results indicate that dissociation energies is kjmol - 1 and intermolecular vibration frequencies are small of both carbon dioxide dimers ( cah and civ ) . therefore we prove that the carbon dioxide dirners are weakly bound molecule indeed 采用量子化学计算手段,我们研究了co _ 2二聚体( dimer ) ,证实了co _ 2二聚体确实是弱结合分子,因而在超临界状态下co _ 2具有很强的动力学特征。
In the theoretical simulation on the behavior of single helium atom in aluminum , the varieties of energy data including the formation , migration , binding , and dissociation energies for single helium atom at the interstitial , vacancy , grain boundary , and dislocation sites in aluminum lattice were calculated , based on the density functional theories , general gradient approximation and pseudopotential plane wave method . results showed that the most fittable sites for containing helium atoms inside the cell are vacancies . but in the view of the whole lattice , grain boundaries are the best 计算结果表明,晶内he原子择优占位区是空位,而在整个晶体范围,最有利于容纳he原子的区域是晶界,位错容纳he原子的能力次于晶界和空位;在fcc -铝的间隙位中, he原子优先充填四面体间隙位;晶内间隙he原子是可动的,通过间隙he原子的运动,可在晶内聚集,或被空位、晶界、位错等缺陷束缚。