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All constants appearing in the equations must be obtained beforehand from experimental data or ab initio calculations. 分子力学模型的所有常数均通过实验数据或[[第一原理]]计算结果得到。参数和方程的优化结果称为[[分子力场]]。
The asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations. 用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。
Moreover, CFT calculations need the empirical parameters fitted from experiments but ab initio calculations not . The calculations in this paper are more reasonable than before . 本文使用的从头算法对传统方法作了重要改进，使用的计算模型考虑了红宝石中Cr3+周围晶格的各向异性，更接近于实际问题，更合理，计算前不需要用实验数据拟和经验参数。
Ab initio calculations have been performed for both the neutral form and zwitterion of imidazol1ylacetic acid in the gas phase and in aqueous solution(using SCRF model). 对咪唑-1-乙酸中性分子和两性离子分别在气相及水溶液中（采用SCRF模型）进行了从头算，探讨了溶剂和基组对体系几何结构和相对稳定性的影响。
Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries. 爱伦及其同事应用从头计算法来考查SCF MO计算对于预示分子平衡几何形的适宜性。
We review the self-assembly of functional molecules on metal substrates based on density functional theory using ab initio calculations and ultrahigh vacuum molecular beam epitaxy technique. 本文在基于密度泛函的第一性原理计算的基础上，对功能分子在金属表面上的自组装特性等进行了综述。
Finally, we give an outlook of the functional molecular nanostructure formation, their physical properties, and potential applications by combination of the experiments and the ab initio calculations. 最后对基于密度泛函的第一性原理计算在解释功能分子组装与界面物理化学特性方面的发展前景进行了展望。
Ab Initio Calculations for HOSi~+ and HSiO~+ 含硅分子离子HOSi~+与HSiO~+电子结构的从头计算研究
The structure changes of forced out PPS were analyzed with ab initio calculation. 通过量子化学计算，对挤出后PPS结构变化进行了理论分析。
Multiphoton ionization mass spectrum of ammonia-methanol complex cluster and ab initio calculation[J]. 引用该论文许明坤;张树东;孔祥和;蔡廷栋;姜素蓉.
The study on p-chlorobenzoic aci has been performed,with ab initio calculation by means of G98W package. 并对其结构进行量子化学从头计算,探讨化合物的稳定性、分子轨道能量、原子净电荷布居规律以及一些前沿分子轨道的组成特征。
Ab Initio Calculations on Fe_2S_2Cl_4~(2-) Fe_2S_2Cl_4~(2-)电子结构的从头计算
Ab initio Calculations on Fe_2S_2 (SH)_4~(2-,3-) Fe_2S_2(SH)_4~(2-,3-)的从头计算
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 heat of solution for Pb in Al by our Al Pb EAM potential is calculated and the result is close to the ab initio calculated value. 运用拟合得到的数据计算了Pb在Al中的溶解热 ,结果与abinitio计算结果相近。
The result of ab initio calculation shows that the main interaction of Ag/Perylene Polyimide interface is the physical interaction. 量化计算结果表明银与聚苝酰亚胺表面之间的相互作用主要是物理作用。
Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation. 采用PSHONDO-SCF全电子从头计算程序,对丙二烯分子的两种不同对称性构型的电子结构进行计算。
Ab Initio Calculations on HC_nS~- and HSC_n~- Cluster Ions HC_nS~-与HSC_n~-簇离子的量子化学从头计算
Ab initio calculation with STO-3G basis sets and DFP geometry optimization method were used to study conformation stability of pentadienyl anion and its methyl substituted derivatives. 用STO-3G基组的从头计算和DFP梯度几何优化方法对戊二烯负离子(C_5H_7~-)及其甲基取代衍生物进行了骨架优化.
Electronic structure, phase diagrams, thermodynmics and surface properties of Pd-Y alloy and its hydrogen solid solution are studied by ab initio calculation and statistics physics. 应用从头计算方法和统计模型研究钯钇合金及其含氢固溶体的电子结构、相结构、热力学、动力学与表面性质。