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- Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(edt)4 were calculated with single excitation configuration interactions (CIS) method. 用密度泛函理论中的B3LYP/CEP-4G方法对Re2（edt）4进行了结构优化和自然键轨道计算,并用单电子激发组态相互作用方法（CIS）计算了Re2（edt）4的分子轨道和激发态。
- natural bond orbital analysis 自然键轨道分析
- Natural bond orbital (NBO) analysis was performed to reveal the origin of the interaction between hosts and objects. 用自然键轨道(NBO)分析揭示了主客体相互作用的本质。
- The changes of atomic charge assignments have been investigated using Natural Bond Orbital (NBO) analysis and indicate some charges have transferred to the anion from the cation. 此外通过自然键轨道(NBO)分析阴阳离子间的电荷分布，发现阴阳离子间有电荷转移，且该C-H键上的氢原子电荷变化最为明显。
- The results of the natural bond orbital (NBO) analyses also show that donor to acceptor interactions make mainly contribution to the stabilities of complexes. NBO分析结果也说明在相互作用体系中,电子给体轨道与电子受体轨道之间的相互作用(即电荷转移相互作用)对于维持相互作用体系的稳定都起着非常重要的作用;
- Theories of nature bond orbital（NBO）and atoms in molecules (AIM) were used to discuss bond nature and relative stabilities of such conformers. 利用自然键轨道理论(NBO)和分子中的原子理论(AIM)分析了这些异构体的成键特征、相对稳定性。
- Keywords DFT method;interaction;charge transferring;binding energy;Natural bond orbital （NBO） analysis; 密度泛函（DFT）;相互作用;结合能;电荷转移;NBO分析;
- Keywords physical chemistry;methyl azide dimer;intermolecular interaction;ab initio method;natural bond orbital （NBO） analysis;IR spectrum;thermodynamic property; 物理化学;叠氮甲烷二聚体;分子间相互作用;从头计算;自然键轨道分析;IR光谱;热力学性质;
- Keywords purine;density functional theory;molecular geometry;electronic structure;natural bond orbital（NBO）;IR spectra;thermodynamic functions; 嘌呤;密度泛函理论;几何构型;电子结构;自然键轨道;IR光谱;热力学性质;
- Keywords benzimidazole derivative;doublet system;Density Function Theory（DFT）;frontier molecular orbital;natural bond orbital; 苯并咪唑衍生物;二重态;密度泛函理论;前沿分子轨道;自然键轨道;
- Keywords HCN（HNC）;Intermolecular interaction;Basis set superposition error（BSSE）;Natural bond orbital（NBO）;Symmetry adapted perturbation theory（SAPT）; 分子间相互作用;基组重叠误差;自然键轨道;对称性匹配微扰理论;
- Natural bond orbital (NBO) 自然键轨道
- natural bond orbital 自然键轨道
- Keywords cycloocta -1;5- diene -3;7- diyne;vibrational spectra;isodesmic reaction;nature bond orbital; 环辛二烯-3;7-二炔;振动光谱;等键反应;自然键轨道;
- As soon as this need ceases, the natural bond is dissolved. 这种需要一旦停止，自然的联系也就解体。
- Keywords Covalence;Natural bond orbitals（NBOs）;Chromium;Carbonyl complex;Carbyne.; 共价;自然键轨道法;铬;羰基络合物;碳炔;
- Through analysis on the structure of valence electron shell, the atom radius, the bonding orbital and other important parameters, this paper discusses the irregularity in the second circle of nonmetal elements and the irregular courses. 摘要本文通过对第二周期元素价电子层结构、原子半径、成键轨道及其重要参数的分析，讨论了第二周期非金属元素的不规则现象，并且分析了产生这些不规则性的原因。
- GPS Satellite Orbit Analysis Based-on IGS Precise Ephemerides 基于IGS精密星历的GPS卫星轨道分析
- It is natural for a cat to catch mice. 猫捉老鼠是本能。
- Family reunion and sharing our natural bonds such warm tableaus, while family separation and the loss of family members are such painful experiences. 团团圆圆、共享天伦是多么温馨的画面；妻离子散、痛失亲人是多么痛苦的体验。
