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- The MNDO semiempirical quantum chemistry method was used to study theconformation of diphenyl sulfide and diphenyl sulfoxide. 本文使用MNDO半经验量子化学方法对二苯硫醚和二苯亚砜的构象进行研究。
- Abstract The reaction mechanism of fulgide photochromism was investigated by PM3 semiempirical quantum chemistry method and MECI configuration interaction method in this paper. 摘要 采用PM3半经验量子化学计算方法和组态相互作用方法(MECI) ,通过逐点改变俘精酸酐分子开关化学键的键长 ,成功计算了呋喃取代的俘精酸酐分子开环体和闭环体沿基态、第一单重激发态和第一三重激发态互变的势能变化曲线。
- Abstract : Density functional theory (DFT) of quantum chemistry method was employed to investigate proton transfer reactions of 8-hydroxyquinoline (8-HQ) monomers and dimers. 摘要 ： 本文利用密度泛函理论研究了8-羟基喹啉单体及二聚体质子转移反应。
- The equilibrium structure and dissociation energy of TF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311++G** and cc-pvdz basis set. 电子相关耦合族方法CCSD(T)和QCISD(T)以及基组6-311++G**和cc-pvdz是目前最可靠的单参考组态方法。 利用其对TF分子的基态进行优化计算;使优化的平衡间距分别为0.;091 599 872 nm;0
- Quantum chemistry methods and their applications to CVD reaction system 化学气相沉积反应研究的量子化学方法及应用
- Studies on Surface Tension of Alkyl Sulfate Using a Quantum Chemistry Method 烷基硫酸盐表面张力的量子化学研究
- Keywords Chromophore;Transition energy;Semiempirical quantum chemistry method; 发色团;吸收跃迁级;半经验量子化学计算方法;
- Study on the heat of reaction of diamond nanoparticles by quantum chemistry method 纳米金刚石反应热的量子化学研究
- The Study of Chlorofluoromethanes CCl_4 CFCl_3, CF_2Cl_2,CF_3Cl and CF_4 by Quantum Chemistry Method 氟氯甲烷CC1_4，CFC1_3，CF_2C1_2，CF_3C1及CF_4的量
- Quantum chemistry is still in its infancy. 量子化学仍处于发展初期。
- Keywords hetrocyclic compounds containing nitrogen;pyrimide triazole;thioureas;structure-activity relationship;theoretical study;quantum chemistry method; 含氮杂环化合物;嘧啶;三唑;硫脲;结构-性质关系;理论研究;量子化学方法;
- quantum chemistry methods 量子化学方法
- The hydrogenlike atom is the single most important system in quantum chemistry. 类氢原子在量子化学中是独特的而最重要的体系。
- The electronic structure of the nitro derivatives of benzenes and amino-benzenes have been calculated by CNDO/2 and HMO methods in quantum chemistry. 运用量子化学中CNDO/2和HMO方法,计算了苯和苯胺硝基衍生物炸药的电子结构。
- The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum. 用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好.
- HOMO and LUMO energy have been calculated by the methods of semiempirical quantum chemistry AM 1 and PM3. 并用半经验量子化学方法AM1,PM3对分子轨道的能量进行了计算和讨论，研究了电子转移机理。
- quantum chemistry method 量子化学方法
- It is now one of the most prevalent methods in [[quantum chemistry]] that include electronic correlation. 耦合簇理论是目前最流行的包括电子相关的[[量子化学]]方法之一。
- Significant biological applications of quantum chemistry are on the increase. 量子化学的重要生物学应用正在不断增加。
- The geometries of epoxy ketone halids as high energy density material (HEDM) have been optimized with quantum chemistry semi-empirical AM1 method in this paper. 本文采用量子化学AM1半经验的方法对卤代环氧酮化合物进行了优化计算。
