Abstract : quantum chemistry can solve problems which are not settled with conventional theory and method . the fundamental theory of quantum chemistry and scc - dv - x method are introduced . the advances of quantum chemistry in cement chemistry field in recent three years are reviewed 文摘:量子化学能解决许多用传统理论和方法所不能解决的材料科学问题，本文介绍了计算量子化学的基本理论及scc - dv - x方法，综述了近三年来量子化学在水泥化学领域应用的研究进展。
The enthalpy change on dsc curve suggests that the transition is one from low - ordered state to a higher - ordered state . a stacking mood that the 4 - trifluoro - methyl - 2 , 3 , 5 , 6 - tetrafluorophenylmserts in between two perylene - macrocycles is confirmed by theoretical quantum calculation , such an insertion effect leads to the inversion of ( 0 , 0 ) and ( 0 , 1 ) absorption features under low temperature and the dramatic decrease of exciton coupling , which contributes to the spectral similarity in solution and the solid state 量子化学的计算结果支持氟取代的苯环嵌入两个相邻的?环之间的分子堆砌方式，使得在常温到150左右f - ptcdi固体薄膜的紫外-可见吸收光谱的( 0 ， 0 )和( 0 ， 1 )性状的强度对比发生“反转” ；氟取代苯环的嵌入大大降低激子耦合，使固体吸收光谱性状与溶液类似。
The first order nonlinear hyperpolarizabilities in second - harmonic generation process and electro - optical pockels effect are computed . the basis set effects in ab - mitio quantum - chemical computation are mainly studied . the correction to the nonlinear optical properties due to the electronic correlation energy is discussed and the relationship between the first order hyperpolarizabilities and the frequencies of the external electric field is also investigated 计算了二次谐波振荡过程和电光pockels效应过程的一阶非线性超极化率，研究了电子的相关能对pna分子的非线性光学性质的影响以及pna分子的一阶非线性超极化率与外加光电场频率之间的色散关系，并着重讨论了量子化学从头计算中基矢组的选取对计算结果的影响。
It has been offering secure network service to 600 local scientific researchers and some other internet users . the network parallel computation cluster inside the system has been applied to carry on magnanimity supercomputing of quantum chemistry by researchers in the state key laboratory of structure chemistry . it is highly appraised by experts and users 系统实现后已经提供了安全网络服务给600名本地科研用户以及一些所外互联网用户；同时该系统中所包含的网络并行计算机群正在为中国科学院福建物质结构研究所结构化学国家重点实验室的科研用户提供量子化学海量超级计算服务。
This article reviewed the current status and evolution of unconventional co - deposition mechanisms in zn - based alloy , analysed various standpoints , such as film adsorption mechanism , electrochemical dynamics mechanism , not enough potential depositional mechanism , the effects of ionic . soft and rigid acidity , quantum chemical explanation and interphase effect mechanism , and compared each advantage and deficiency , respectivly ; it could be advantageous to more studies regards to unconventional co - deposition mechanisms in zn - based alloy 摘要综述了锌基合金异常共沉积的机理研究进展情况，通过对膜吸附机理、电化学机理、欠电势沉积机理、离子软硬度的影响、量子化学解释和界面作用机理等各种不同观点的介绍和分析，总结了各自的优势和不足，为锌基合金异常共沉积的机理进一步研究提供了帮助。
The enhanced photoconductive effect from small amount of tnf facilitates the preparations of new organic photoconductive devices under the drive of low fields . in the fourth chapter , inclpc nanoparticles embedded in poly ( n - vinylcarbzaole ) ( pvk ) were prepared successfully by dissolving inclpc in aprotic organic solvent / lewis acid with great concentration for the formation of electron donor - acceptor complexes , i . e . , the method of complexation - mediated solubilization . the fabricated inclpc nanoparticles were characterized by means of uv / vis absorption , x - ray diffraction pattern , and tem 论文的最后一章中，我们合成了具有较好的电子传输性能的化合物’一二苯基四竣酸花酚亚胺（ ddp ） ；研究了其溶解性、热稳定性、晶体结构、红外光谱、紫外吸收光谱和蒸镀薄膜的属性，并用量子化学计算方法模拟其单分子的空间构型；载流子迁移率测试的结果约为ix10 “ 、 m ’ v ” ’ ? s “ ’ 。
In the paper , li5mn4o83 + li5mn12o24 - , li5mn16o32 + , li17mn16o329 + clusters selected by " seed atoms " were calculated theoretically by means of the quantum chemical dv - xa calculation method . form the angle of electronic structure , the status of lithium ion and the electrochemical properties of lixmn2o4 were discussed preliminarily according to different conditions ( x = l , 2 ) . based on calculation results , it ' s found that the jahn - teller distortion , which was thought to lead to poor cyclability , occurred during the discharge of lixmn204 , and we also confirmed the formation of a novel phase with low energy after overdischarge ( x = 2 ) 为了从微观上认识锰系正极材料的结构和电化学性能之间的关系，本文提出了采用量子化学离散变分x (方法，对结合“种子原子法”选取的li5mn4o83 + 、 li5mn12o24 - 、 li5mn16o32 + 、 li17mn16o329 +等锰系正极材料的原子团簇进行了理论计算，从电子结构上初步探讨了锂离子嵌入正极材料后的存在形式以及锂离子的嵌入对电极材料电化学性能的影响，同时还从结构上对锂离子电池的循环性能和容量进行了初步的讨论。
The vibrations of ru - terminal ligands q - mode and intra - bridged ligand 6a mode as well as their combination in the mixed valence taube ion are studied by using density functional theory method under the borh - oppenheimer approximation . it is found that these three vibrations all are harmonic vibrations . and q - vibration causes the charges on ru1 and ru2 atoms to be asymmetrical distribution . the charge transfer between ru and terminal nh 在borh - oppenheimer近似下，应用量子化学的密度泛函理论方法研究了混合价taube离子中金属与配体之间的振动q -振动模式桥配体内的振动6a振动模式以及这两种振动的组合。发现这三种振动模式都可以看成简谐振动。
