vibrational structure

Atomistic Simulation on the Structure and Vibrational Properties of Intermetallic Compounds

金属间化合物晶体结构和振动性质的原子级模拟

studies on vibrational structure of diatomic molecular states

双原子分子体系的振动结构研究

The geometrical structure of the doubly negative charged closo boron hydride B 15 H 2-15 ( D 3h) was optimized at the HF/ 6-31G level, and its energies and normal mode vibrational frequencies were computed at the same level by using abinitio molecular theory.

利用量子化学从头算方法在HF／6－31G水平上，优化计算了带两个负电荷的封闭型硼烷B15H2－15（D3h）的结构，能量和正则振动频率。

the analysis of vibrational structure of the electronic spectra of diatomic molecules

双原子分子电子光谱的振动结构分析

The results indicate that effects of spin multiplicity on atomic structure of titanium trimer are remarkable, especially for bond distances and vibrational frequencies.

发现自旋多重度对钛三聚体的原子结构有重要的影响，特别是对键长和振动频率。