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- Ab initio HF method 从头算HF方法
- Using the parameters which were obtained by ab initio HF (STO-3G) MO method, the mechanism of the reaction of t-butyl hydroperoxide (BHP) with N, N-dimethyl aniline (DMA) was discussed. 本文由从头算Hartree-Fock(STO-3G)MO法来探讨叔丁基过氧化氢(BHP)与N,N-二甲苯胺(DMA)的反应机理。 该反应是由如下三种反应组成的。
- Electron property and isomerization reaction of pyridazine derivatives which were organic functional molecules were researched employing ab initio HF and (DFT)/B3LYP. 利用从头算ab initio HF和密度泛函理论(DFT)/B3LYP方法。
- AB INITIO STUDIES ON THE ELECTRONIC STRUCTURES OF METALLOCARBOHEDRENE Hf 8C 12 CLUSTER ? Hf_8C_(12)金属碳多面体电子结构的从头计算研究
- The agreement was declared void ab initio. 此协议自一开始就被宣布无效。
- The ab initio design of the new car was accepted. 新车最初的设计已被接纳。
- A revoked civil activity is void ab initio. 被撤销的民事行为从行为开始起无效。
- A void civil activity is void ab initio. 第二款的英译可大大精简如下,请指正
- Meanwhile,we also confirm that this conclusion still holds for the practical band in some metals,such as Ti,Zr and Hf with hcp structure as well as Fe with bcc structure etc. ,using ab initio pseudopotential and average bond energy methods. 并进一步在hcp结构的钛(Ti)、锆 (Zr)和铪 (Hf)以及bcc结构的铁 (Fe)等金属中 ;采用从头赝势能带计算方法和平均键能计算方法 ;证实在这些金属的实际能带中 ;平均键能 (Em)值仍然非常接近于费米能级 (EF)值 .
- The article elaborates the method of adding pseudo - potential to ab initio calculation to solve problems in multi - electron system. 文章介绍了在从头计算方法中加入赝势来求解多电子体系问题的方法。
- The discrete veriational method(DVM) and the package of quantum chemical ab initio calculationsfor molecules and clusters are introduced. 并扼要地介绍了离散变分方法(DVM)和量子化学从头计算软件包(DMOL3)。
- An invalid or canceled contract is not legally binding ab initio. 无效的合同或者被撤销的合同自始没有法律约束力。
- Transplant and Application of Gauss 80 Ab Initio Program. Gauss 80从头计算程序的移植和应用
- An ab initio study on the geometry of complex Benzene-I2[J]. 引用该论文 李新营;赵永芳;井孝功;秦艳利;其木苏荣;苏文辉.
- An ab initio potential energy surface of He-LiH complex[J]. 引用该论文 黄武英;凤尔银;季学韩;崔执凤.
- Ab initio study of the Structure and Decomposition for RDX[J]. 引用该论文 陆裕平;朱俊;程新路;程艳;杨向东;董洁.
- Previous model calculations for X~- + CH_3X indicated tha t MNDO method gave qualitative agreement with ab initio studies. 对于X~-+CH_3X的模型反应,前人计算表明MNDO法与从头计算定性相符合。
- Ab initio quantum chemical method has been used to study the proton transfer of the L-form of 2-hydroxyethenyl-1-oxy(C_2H_3O_2) radical. 用量子化学从头计算方法研究了2-羟基-1-氧基乙烯自由基的质子转移反应。
- Ab initio MP2 method is performed to study the reaction mechanism and kinetics of stannous chloride series in coal combustion. 用量子化学MP2方法对煤燃烧过程中的氯化亚锡系列化合物生成反应机理和反应动力学进行了理论研究。
- Ab initio MP2 method was performed to study the reaction mechanism and kinetics of mercury chloride series during the process of coal combustion. 采用量子化学MP2方法对煤燃烧过程中的氯化汞系列化合物生成反应机理和反应动力学进行了探讨。