The quantum chemical calculation verifies the validity of the above conclusion.
量子化学的计算证明了上述结论的正确性。
The results of research on quantum chemical study for corrosion inhibitors were reviewed.
本文概述了缓蚀剂量子化学研究方面的成果。
Three types of methods for quantum chemical calculations have been proposed according to the correlation effects.
根据相关效应，建议将分子的量子力学计算方法分为三类。
The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验值吻合较好。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
On the basis of quantum chemical calculation, the bond order, length and other structure parameters are further analyzed.
在量子化学计算基础上，进一步对其键级、键长等结构参数进行了分析。
The results showed the relationships between the CPO reactivity of OPPs and the quantum chemical descriptors studied were nonlinear.
结果表明，CPO对有机磷农药的反应活性与所考查的量子化学参数之间存在非线性关系。
The quantum chemical CNDO/2 method is used for calculating the reduced model of xanthate adsorption onto the minerals of copper sulphide or oxide.
用量子化学的CNDO/2方法，计算了黄药与硫化铜矿物、 氧化铜矿物吸附体系简化模型。
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
Thus, electrochemical and quantum chemical methods were applied to deeply study phosphorus generation mechanism and influencing factors in this paper.
本文采用电化学及量子化学手段，对化学镀镍磷过程中磷的析出机理及影响因素进行了深入的探讨。
The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.
首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The surface oxidation of galena and the micro-process of electron transfer involved in the oxidation have been stu died through voltammetry and quantum chemical calculation.
伏安曲线和量子化学计算分别用来研究方铅矿表面的阳极氧化和氧化过程中电子转移的微观机制。
Usually quantum chemical calculation is an important way to get structural parameters of specific molecules in study of the structure-activity relationship of organic pollutants.
在有机污染物的结构活性关系研究中，量子化学计算是获得分子结构参数的重要途径。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The second-order NLO properties of a series of tri-nuclear transition metal clusters with incomplete cubane-like structures were studied by using the first-principle quantum chemical method.
研究了具有欠完整立方烷构型的过渡金属原子簇分子的二阶非线性光学性质。
Quantum chemical calculations of gossypol and thymine reveal that the net electronic charge distributions along the boldfaced line of their structural formula (Fig. 2) are just opposite in sign.
量子化学计算棉酚与胸腺嘧啶分子中的净电荷分布，发现沿两者结构式粗线上各原子的电荷恰好符号相反（图2）。
The optimal co-ordination mode for the hydration of complementary bases G-C, A-T in B-DNA molecule has been derived by using quantum chemical calculations and empirical potential energy functions.
本文通过对B—DNA分子中互补碱基对A—T、G—C水合作用的量子化学计算以及最优化处理求得了它们水合作用的最优配位模式。
Then, all the quantum chemical descriptors including hardness index, softness index, and electronegativity are made to be correlated with the parameters of anesthetic toxicity of organic pollutants.
同时得到相应的量子化学参数，如：分子最高占有轨道能、分子最低空轨道能、分子偶极矩和分子体积等，并将这些理化参数与有机污染物的麻醉毒性参数相关联。
Powerful tools such as quantum-chemical computational models allow chemical engineers to build structures that can control reactions at the atomic level.
量子化学计算机模型已经建立，这是一种十分强大的技术手段，可让化学工程师制造出某种设备，以达到从原子水平上控制化学反应的目的。
Quantum recursive methods have been one of the major trends in studying molecular spectroscopy and dynamics in current theoretical chemical research.
用量子力学递推方法研究分子光谱和动力学已成为当今理论化学研究的重要趋势之一。
The mid-semester exam covers atomic theories, quantum mechanics theories and chemical bonding.
本次其中考试涵盖了原子理论，量子力学理论和化学键。
Research with quantum theories on the rules of molecular reaction dynamics, which is a main branch of chemical reaction dynamics, is currently one of the most important research topics.
分子反应动力学是化学反应动力学的一个重要分支。用量子理论来研究分子反应的动力学规律是当前研究的重要课题之一。
Nano-particle has surface effect, quantum dimension effect, and macro quantum effect and so on, which make nano-particle have particular physical and chemical properties.
纳米微粒具有的表面效应、量子尺寸效应、宏观量子隧道效应等使纳米微粒具有特殊的物理和化学性质。
The chemical quantum energy is a new type of energy source between chemical and nuclear energy.
化学量子能是处在化学能与核能间的一个新层次。
To study the reaction mechanism of CVD (chemical vapor deposition) reaction system, quantum chemistry methods are proved highly potential.
量子化学方法在研究化学气相沉积反应体系的反应机理、动力学计算方面有很大的潜力。
In this paper, the meaning of empty states ratio has been discussed. It is useful for the study of chemical potential and low-temperature character of quantum ideal gas.
本文讨论空态比的意义。应用空态比讨论量子理想气体的化学势和低温时的行为。
Specialty disciplines, such as chemical physics and quantum, bioorganic, polymer, radiation, and nuclear chemistry, are available within the four major areas.
在这四个主要的领域内，还提供某些专业化的训练，例如化学物理及量子化学、生物有机、聚合物化学、辐射化学以及核化学。
Specialty disciplines, such as chemical physics and quantum, bioorganic, polymer, radiation, and nuclear chemistry, are available within the four major areas.
在这四个主要的领域内，还提供某些专业化的训练，例如化学物理及量子化学、生物有机、聚合物化学、辐射化学以及核化学。
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