红外光谱振动偶合的密度泛函研究  

A Study on Fermi Resonance with Density Functional Theory

作　　者：黎新[1] 

机构地区：[1]重庆文理学院化学与环境科学系,重庆永川402168

出　　处：《西南大学学报（自然科学版）》2008年第9期71-73,共3页Journal of Southwest University(Natural Science Edition)

基　　金：重庆市科委自然科学基金资助项目(CSTC;2006AC0002);重庆文理学院科研资助项目(Z2008HH16)

摘　　要：用密度泛函理论的BLYP方法,在6-31G*基组水平上结合Onsager模型计算了苯、苯甲酸、苯甲酰氯和环戊酮Fermi共振的基频频率,并与各自的实验频率进行了对比,确认了4个化合物Fermi共振的基频频率.对此方法用于其它偶合频率的指认也进行了讨论.同时确证了Onsager模型对液态化合物是适用的.The fundamental vibrational frequencies of Fermi resonance of benzene, benzaldehyde （？）, benzoyl chloride and cyclopentanone were calculated at 6-31G^＊ basis set level, applying Onsager model with BLYP method of density functional theory, and their respective experimental vibrational frequencies were compared, thus confirming the fundamental vibrational frequnecies of Fermi resonance of the four compounds. The application of the above-mentioned method to the identification of other binding frequencies is discussed in this paper, indicating that Onsager model is suitable for liquid compounds.

关 键 词：红外光谱 密度泛函 FERMI共振 

分 类 号：O641[理学—物理化学]