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Full vibrational energy spectra {E} and molecular dissociation energies D are studied using conventional least-squares fitting and an algebraic method proposed for some diatomic electronic states of NaK molecules.

应用传统的最小二乘法和作者基于微扰理论建立的代数方法，本文研究并比较了双原子分于NaK的部分电子态的振动能谱和离解能。

Calculations show that:nonreaction is the major process at low collision energy;vibrational excitation facilitates reaction;the inelastic nonreactive cross section is about three times larger than reaction cross section under 10-4eV collision energy.

计算结果表明：在低碰撞能下，散射主要以非反应过程为主；振动激发有利于反应的进行；在小于10-4eV碰撞能下，非反应非弹性散射截面和反应截面的比值约为3。

The vibrational density of states and nonresonant reduced Raman spectra of amorphous carbon at densities of 2.6, 2.9 and 3.2 g·cm-3 were calculated by the use of a first-principles plane-wave pesudopotential method.

采用基于第一性原理的赝势平面波方法，对3个不同密度（2.6， 2.9和3.2 g·cm-3）非晶碳结构的振动态密度和振动拉曼光谱进行了研究。

Quasiequilibrium measurement of both vibrational spectra and desorption isotherms are presented for NH〓 overlayer on Ag surface with the substrate temperature higher than NH〓 condensation temperature.

利用光声振动谱能够在较高暴露气压下测量的特点，本文研究了120K清洁和预吸附氧Ag表面上，处于吸附和脱附动态平衡之中的物理吸附态NH〓分子的吸附构型。

Aim To validate spectrum analysis of oxalyl fluoride neutral molecule2 and study vibrational mode of the two configuration.

目的为了验证草酰氟中性分子2光谱分析的结果和进一步研究2种构像的振动模式。

Vibrational frequency calculations and intrinsic reaction coordinate methods were used to characterize the reaction path channels on two PESs.

然后，在运用频率分析方法和内禀反应坐标(intrinsic reaction coordinate，IRC)方法验证了各反应路径可靠性的基础上对反应路径做了简单的描述。

With the ab initio PESs, we calculate the ro-vibrational energy levels of three dimers and their isotopomers using Sinc-DVR method.

预测了三个体系的振动束缚态和波函数，从Ar原子到He原子，零点能依次升高。

The calculated results show that vibrational state of HCl influences its reaction probabilities greatly, the feature of PESs plays considerable role for how rotational state affecting its reaction probabilities , and the reaction probabilities appear 'Gold Rule'.

其计算结果表明，振动量子态对反应几率影响很大；势能面的地形对转动量子态如何影响反应几率起重要作用；反应几率表现出&黄金规则&。

Femtosecond time-resolved studies using fluorescence depletion spectroscopy were performed on the vibrational relaxation; orientational relaxation and the intermolecular energy transfer of dye molecules in solutions under different conditions. The correlation of such ultrafast process with the system temperature and property of solvents is analyzed, which is useful for the further study about the ultrafast process of DNA, protein and other biological molecules, such as intra- and intermolecular electron, proton and energy transfer and photoisomerization.

本文的主要内容是利用飞秒时间分辨荧光亏蚀光谱探测技术对液相体系中的染料大分子在不同条件下的激发态振动弛豫、取向弛豫和分子间碰撞传能等超快动力学过程进行了研究，分析得到了这些超快过程与体系温度和溶剂性质之间的关系，同时为进一步研究DNA、蛋白质等生物分子体系的电子转移、质子转移、能量传递以及光致异构化等反应过程打下了基础。

The vibrational spectra of two isotopic derivatives of γ-picolinic acid (-C^1^6O~2D,-C^1^8O~2H) have been predicted with the SQM force field resulting from the transferred scaling factors. The calculated isotopic shifts are in good agreement with experimental data.

用这组校正因子得到的力场预测了γ-吡啶甲酸的两个同位素衍生物(-C^1^8O~2H和-C^1^6O~2D)的振动光谱，所得同位素位移值与实验数据符合良好。

We will see more and more activist government policies that distinguish economic activities according to the nationality of the actors.

我们将看到越来越多激进的政府政策，这些政策根据企业的国籍来区分经济活动。

If we can prove the independence of an axiomatic system, then we can guarantee the conciseness of this system, ie.

如果能够证明某个一阶谓词系统的独立性，那么就能够保证该系统的建立是精炼的，即没有任何一条公理或推理规则是多余的。