水分子红外光谱的计算

Calculation of Water Molecule Infrared Spectrum

运用群论方法对水分子的振动模式进行分类：用ＧＦ方法计算了水分子红外光谱，并与实验值进行了比较，重点导出计算简正振动模式的一般公式和求解步骤．作为例子。

The paper classifies the vibration mode of water molecule by means of group theory and calculates the water molecule infrared spectrum by means of GF method, which is compared with experimental value. The focus of the paper derives the general formula of calculation of normal vibration mode and the procession of solution. As an example, the configuration of water molecule normal mode is detaily calculcied.