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- Optimized structure , atomic net charge , adsorption energy and frontier orbital energy of C 3H 6/ C 3H 8 and AgCl / CuCl are calculated by ZINDO/1 and ab initio/STO-6G*. 用ZINDO/ 1和abinitio/STO -6G 方法 ,对C3H6 、C3H8与AgCl、CuCl间的吸附态优化构型、原子净电荷、吸附能、前沿轨道能量作了计算。
- Keywords density function theory;n-propyl nitrate（NPN）;isopropyl nitrate（IPN）;frontier orbital energy;bond dissociation energy; 密度泛函理论;硝酸正丙酯;硝酸异丙酯;前线轨道能;键裂解能;
- Keywords density function theory;triethylene glycol dinitrate;tetraethylene glycol dinitrate;frontier orbital energy;bond dissociation energy; 密度泛函理论;二缩三乙二醇二硝酸酯;三缩四乙二醇二硝酸酯;前线轨道能;键裂解能;
- Frontier orbital energy 前线轨道能
- Highest occupied molecular orbital energy (Ehomo) of frontier molecular orbital (FMO), molecular connecticity (nXv) indices and partition coefficients (Kow) of organic chemicals were used to study the structure and activity of some new oximido compounds. 以有机肟类化合物为研究对象，利用分子前沿轨道能和分子连接性指数等参数为分子表征因子，对肟类化合物的急性生物毒性进行定量结果一活性相关预测。
- The adsorbate geometries are understood in the light of the frontier orbital theory. 构型可以根据前线轨道理论得到理解。
- The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock (CPHF) method. 摘要采用耦合微扰(CPHF)方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。
- Each state represents a different combination of rotational, vibrational, or orbital energy for the molecule. 每个态均表示分子的旋转，振动或轨道能量的不同组合。
- Characteristics of adsorption for aniline,phenol and benzoic acid were reported at different temperature onto the three adsorption resins of Amberlite XAD-4,AM-1 and JX101,and interpreted with frontier orbital theory. 通过3种吸附树脂AmberliteXAD-4、AM-1和JX101对芳香化合物苯胺、苯酚和苯甲酸在不同温度下的吸附特征,利用前线轨道理论进行了合理解释。
- The frontier orbital theory was used to explain the soft hard acid base principles,and the soft hard acid base principles were used to explain the stabilities of supramolecular chemical compounds. 运用前线轨道理论解释了软硬酸碱原理,并利用软硬酸碱原理解释了超分子化合物的稳定性,及电子原子种类对离子选择性的影响。
- This backward push would make the ship lose orbit energy and begin to spiral downward. 这种向后推动力量会使太空船丧失环绕运行的能力，开始向下旋转。
- On the basis of the principle, the OET (orbital-energy topological index) was proposed by revising the valence electron distance matrix with the orbital energy. 根据该原理,利用价电子轨道能量对价电子距离矩阵进行修正。
- The combination tether/rocket can generate more electrical power than a fuel cell can because the cell does not profit from the orbital energy of its fuel, whereas the tether/rocket does. 结合缆索和火箭能产生比燃料电池更多的电力，因为燃料电池无法利用本身的轨道能量，而缆索和火箭却能。
- Their ionization energies, electron affinities, charge densities, frontier orbitals have also been computed.And their coordination has been discussed. 计算了分子的电离能、电子亲合能、电荷密度和前线轨道，并研究了该分子的配位性能。
- The application of the frontier orbital theory to the chemistry 前线轨道理论在化学中的应用
- Keywords Frontier orbital;Superdelocalizability;Reactivity index; 前线轨道;超离域性;反应活性指数;
- Valence electron orbit energy index 价电子轨道能量拓扑指数
- Everything is quiet on the frontier. 边境上一切安静。
- The car was turned back at the frontier. 汽车在边境处被拦住了。
