低温相H_2S晶体振动光谱计算  

Lattice Dynamics of H 2S Crystal at the Low Temperature Phase

作　　者：曾维扬[1] 高祥萍[2] 

机构地区：[1]兰州大学物理系 [2]上海电缆研究所

出　　处：《光散射学报》1998年第1期23-29,共7页The Journal of Light Scattering

摘　　要：本文介绍了计算分子晶体基频振动的力常数模型并应用于Ｈ２Ｓ晶体低温相的拉曼，红外光谱分析。使用１１个可调参数（包括３个分子内部力常数和８个分子间作用力参数）计算得到６９个光学模式的振动频率及其对应的本征矢量。计算结果与实验值相符甚好。对已观测到的谱线作了全面指认。并给出了未观测到谱线的位置。计算表明，晶体中氢键为最重要的分子间相互作用。它使Ｈ２Ｓ分子Ｓ—Ｈ键力在晶体中减弱７％。A simple force constant model is introduced and applied to the vibrations of solid H 2S. The frequencies and related eigenvectors of the sixty nine optical modes are calculated with only eleven adjustable parameters (three intramoleular and eight intermolecular). Good agreement with recent Raman and infrared studies are obtained. It shows that the most important intermolecular interaction is due to hydrogen bonds, which results in a weakening of the molecular S-H bonds by ～7% in the crystal.

关 键 词：拉曼光谱 力常数 硫化氢晶体 低温相 振动光谱 

分 类 号：O561.3[理学—原子与分子物理] O734[理学—物理]