| 1. | Bond dissociation energies of organic compounds
有机化合物的键离解能 |
| 2. | 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 |
| 3. | Bond dissociation energy
键的离解能 |
| 4. | Bond dissociation energies
键离解能 |
| 5. | 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。 |
| 6. | 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。 |
| 7. | 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。 |
| 8. | 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。 |
| 9. | 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。 |
