orbital energy

molecular orbital energy diagrams for diatomic molecules

异核双原子分子的分子轨道能级图

each state represents a different combination of rotational , vibrational , or orbital energy for the molecule .

激发能分布在全部离子上，并转变成各个键的振动能。

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.

We investigated alcohol, acid, amine, ester and several kinds of normal metal clusters by using the HF-LCAO-MO method for the lubricate mechanism of different polarity bases, through the frontier orbital energy levels and its composition.

用HF-LCAO-MO方法计算醇、酸、胺、酯4类油性剂和常见金属的原子簇模型，从前线轨道能级、分子轨道组成等方面研究了不同极性基团的润滑机理。

between electron density distribution of molecular frontier orbital energy and the substitute position, there were some dependencies.

发现前线轨道能量与分子的电子密度分布及取代位置均有一定依赖关系。

Quantum Chemistry Research of Pyrolysis Mechanism of Carbon Matrix Precursor ─ Reaction energy change, orbital energy and relative stability

碳前驱体热解机理的理论研究&反应能量、自由基的轨道能级及相对稳定性

Thermolytic mechanism is thus put forward through the analysis of the results of the experiment and calculation such as bond order, localized molecular orbital energy and the variations between total energy and bond distance RC-C, RC-C, RC-O.

通过对计算结果如键级、定域轨道能以及总能量与键长RC－C、RC－C、RC－O变化关系的分析，提出了亮氨酸热分解反应的机理。