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- The equilibrium configuration, potential energy and population of (BeO)~+ and (Be_2O)~+ ions have been calculated by quantum chemical ab initio method with STO-3G basis set. 本文用量子化学从头计算方法对Be~+、(BeO)~+及(BeO_2)~+等含铍一价正离子作了计算和研究。
- The exo and endo reaction mechanisms of 1,3 - cyclohexadiene with propylene have been comprehensively studied by using ab initio method at 3 - 21G level. 采用从头算方法在3-21G基组上研究了1;3-环己二烯与丙烯生成exo和endo产物的反应机理.
- The fully optimized geometries and electronic structures of seven nitramino derivatives of tetrazole are calculated by ab initio method at HF/6 - 31G* level. 运用从头计算法;在HF/6-31G水平下;全优化计算了7种硝氨四唑衍生物的分子几何和电子结构.;结果表明;标题物的四唑环近似为平面构型;
- Density functional theory is developed to calculate quantitatively the chemical bond.The theory is a new ab initio method other than matrix mechanics and wave mechanics. 将密度函数理论发展用于化学键定量计算.;这是一种既非矩阵力学亦非波动力学的新的量子力学第一原理方法;
- On the basis of the Intrinsic Reaction Coordinate (IRC) and IRC information computed by the ab initio method at QCISD/6 - 311g* * level, the flux integrals for collinear system and thermal system of the title reaction were calculated, respectively. 采用量子化学从头算方法在QCISD/6-311G水平上计算了该反应的内禀反应坐标(IRC)和IRC上各构型点的振动分析;利用各构型点的信息;计算得到了共线型模型反应和真实热反应沿反应坐标不同能量下的微正则反应通量.
- In the paper, the interatomic pair-potentials of alkali metals (Li, Na, K, Rb, Cs ) were obtained by Carlsson-Gelatt-Ehrenreich(CGE) method and Chen-Mobius inversion transform based on the results of curve of binding energy by ab initio method. 基于结合能曲线从头计算的结果(基于晶格常数、结合能和体模量的实验数据),分别运用CGE方法和陈氏三维晶格反演方法计算了碱金属Li,Na,K,Rb,Cs的原子间相互作用势。
- Six possible Diels Alder reaction channels of 1,3 cyclohexa diene with propionitrile leading to two types of exo and endo products have been studied by using ab initio method at 3 21G level. 采用从头算方法在3-21G基组上,对1,3环己二烯与丙腈diels-Alder反应所有可能的反应通道进行了研究。
- Three optimized stable azidoethene dimers found on the potential energy surface and their electronic structures have been obtained by using ab initio method at the HF/6-311++G** level. 运用从头计算方法,在HF/6-311++G水平上,求得叠氮乙烯二聚体势能面上3种稳定的分子几何和电子结构。
- 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。
- In this paper, highly symmetric arsenic cage clusters Asn(n=4,8,12,16,20,28,32,36,40) have been investigated by density functional theory (DFT) and ab initio methods. 采用密度泛函理论和从头算方法对笼状的砷原子团簇As_n(n=4,8,12,16,20,28,32,36,40)进行了研究。
- This demonstrates that our fitting method has a comparative accuracy with high level ab initio methods and also supports the conclusion that N-N bond dissociation is the dominant initial steps of gas-phase DMNA decomposition. 使用微正则变分过渡态计算了N-N键断裂反应速率常数,结果与文献实验值相一致,也表明校正拟合计算方法的正确性,同时也进一步证明了N-N键断裂为气相DMNA起始热分解的主要途径。
- The previous theoretical works on molecular crystals using ab initio methods (density functional theory, Hartree-Fock methods) and related semi-empirical methods have been reviewed. 综述了分子晶体从头算(密度范函和Hartree-Fock方法)和相关半经验方法的理论研究工作。
- Keywords HNCO;Thermolysis mechanism;Ab initio method; 热解机理;从头算方法;
- Quantum Chemical Calculation of Be~+,(BeO)~+ and (BeO_2)~+ by ab initio Method 含铍离子Be~+、(BeO)~+及(BeO_2)~+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
- The calculation of IR and NMR spectrum by ab initio method for 3-Methyl-7-Di-ethylamino-1,4-Benzoxazin-2-Ketone 3-甲基-7-二乙氨基-1,4-氧氮杂萘-2-酮的波谱性质量子化学从头计算
- Keywords semipinacone;cycloheptane cation;rearrangement;reaction coordinate;ab initio method; 半片呐醇;环庚烷正离子;重排反应;反应路径;从头算法;