摘要
本文利用位置群分析和因子群分析得到硼酸盐矿物的振动模式,并利用正则坐标分析从实测振动频率计算了矿物的力常数,得出: (1)利用位置群分析与因子群分析,可以得到矿物振动光谱所应具有的谱带数目,但理论结果与实测谱图并不完全一致,一般情况下,位置群分析就能得到与实测谱图相近的谱带数目。 (2)对于比较简单的配阴离子团,可以利用正则坐标分析由实测的振动光谱频率计算力常数,从而得到有关化学键的信息,或者由已知的力常数计算得到振动频率。
In this paper band assignments have been proposed based on group-theoretical analysesincluding site-group and factor-group analyses; and normal coordinate analyses have beenperformed to obtain force constants from the observed vibrational frequencies of borate min-erals. The main conclusions are: 1. In the group-theoretical analysis of vibrational spectra, the site-group analysis canyield vibrational bands which match the observed ones reasonably.Therefore, it is not necessary to do the factor-group analysis in most cases. 2. For the polyanions of high symmetry, the normal coordinate analysis has prov-ed itself to be useful for obtaining the force constants of different chemical bonds. Al-though the vibrational frequencies obtained by using the force constants of small poly-hedra to calculate the large ones are found to be in poor agreement with those ob-served, this kind of calculations is still useful for the assignment of the rather compli-cated spectra of most borate minerals.
出处
《矿物学报》
CAS
CSCD
北大核心
1993年第4期303-308,共6页
Acta Mineralogica Sinica
基金
国家自然科学基金
关键词
硼酸盐矿物
因子群分析
振动光谱
borate mineral
site—group analysis
factor—group analysis
normal coordinate analysis
