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
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
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.
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
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。