查询词典 quantum chemistry

Polyacence, polypyridinopyridine and paracyanogen molecules have been studied by using quantum chemistry MNDO, 1D tight-binding CNDO/2-CO methods.

采用MNDO、一维紧束缚CNDO/2 CO方法研究聚并苯、聚并吡啶及多聚氰的分子结构，揭示结构稳定性和电荷分布的变化规律。

In this dissertation, several kinds of PESs were constructed by using the precise quantum chemistry program Xi'an-CI written by our group;besides the program was modified to expand and perfect its function.

本文运用我们小组自行开发的精确量子计算程序Xi'an-CI，针对具体体系构建不同性质的势能面，同时根据需要扩展完善Xi'an-CI的功能。

The electronic structures and reactivity of Sesbania GumSG_(n=1～5 were studied by the semi-empirical quantum chemistry method, PM3 of HyperChem7 procedure.

用HyperChem7的PM3方法计算了田菁胶(SGn=1～5)的电子结构，讨论了稳定构象、侧链内旋转势能面及羟基氧和羟基氧负离子的反应活性。

In this paper,the rate constant and equilibrium constant of the crack reaction of methyl silicane were obtained with the transition state theory and quantum chemistry calculation.

本文采用过渡态理论和量子化学计算方法，首次计算得到了甲硅烷裂解反应的速率常数和平衡常数，并对结果进行了讨论。

The calculated results of selenium and tin approach reference data, which shows that calculation by quantum chemistry is an effective method to study gas-phase reaction mechanism of trace elements, and to calculate thermodynamical and kinetic parameters.

通过对硒与锡的动力学及热力学参数计算结果与文献数据的比较，表明量子化学计算方法是研究痕量元素气相反应机理、热力学及动力学参数的一种有效手段。

The electronic structure and spectroscopic properties of some dicyano group verbenone deriatives were investigated by means of quantum chemistry semiempirical AM1 and INDO methods.

利用量子化学半经验AM1及INDO/ SCI方法研究了双氰基马鞭草烯酮衍生物的电子结构和光谱性质。

It has been discovered that the phosphorus and iron in the electrodeposits show cooperative effect, which has been studied in the view of quantum chemistry firstly.

发现了镀层中Fe与P存在协同效应，并且首次采用量子化学的观点从分子水平上对铁磷的协同效应进行了研究。

Computation using Quantum Chemistry was carried out in this paper, and a predicting model for predicting the infinite dilution activity coefficient , an important parameter in thermodynamics. Then we provide the important theoretical basis of isoflavone separation by calculating their structures.

本文运用量子化学的方法进行计算，提出了热力学中重要的参数-无限稀释溶液的活度系数的预测模型；并且通过对大豆异黄酮分子结构的优化计算，提出了对其分离有着指导意义的理论依据。

In this paper, the flotation rule and behavior of kyanite一group polymor-phous minerals were studied in modified Hallimond tube in detail,Further-more, the energy change of collector/mineral systems before and after ad-sorption and the net charge densities of the atoms on the minerals surfaceswere calculated by use of quantum chemistry ,The flotability of the mine-rals was successfully explained.

进一步应用量子化学CNDO／2法计算了捕收剂在矿物上吸附的能量变化和矿物表面原子的电荷分布密度，并根据量子化学计算结果成功地解释了蓝晶石类同质异相矿物的浮选规律。

With the adoption of basic principles of quantum chemistry and Sonderson's theory of the relationship between elements' electronegativity and their valences, assumptions and models are made to deduce some simple calculations.

根据Sonderson提出的元素的电负性与它们的价态的关系，按照量子化学的基本原理和提出的假设和模型，推得电负性和双原子分子健能的简单计算公式。

Neither the killing of Mr Zarqawi nor any breakthrough on the political front will stop the insurgency and the fratricidal murders in their tracks.

在对危险的南部地区访问时，他斥责什叶派民兵领导人对中央集权的挑衅行为。

In fact,I've got him on the satellite mobile right now.

实际上 我们已接通卫星可视电话了