CH_2O_2-M(M=HF,H_2O)分子间氢键的理论研究  

Theoretical Study of Hydrogen Bond in the CH_2O_2-M(M=HF,H_2O) Dimers

作　　者：张培[1] 肖伟[1] 张先燚[1] 崔执凤[1] 

机构地区：[1]安徽师范大学物理与电子信息学院,安徽芜湖241000

出　　处：《安徽师范大学学报（自然科学版）》2009年第1期40-44,共5页Journal of Anhui Normal University(Natural Science)

基　　金：国家自然科学基金项目(10674002);国家高科技研究发展863计划(2006AA09Z243);安徽省高等学校优秀青年教师基金(2004jq117)

摘　　要：利用分子轨道从头算结合不同基组对二聚体CH2O2-M(M=HF,H2O)分子间氢键进行了理论研究,利用标准方法和均衡校正方法对二聚体进行了几何结构优化,振动频率和相互作用能的计算,利用了自然键轨道理论对氢键的本质进行了分析.研究结果表明,由于分子间π-氢键的形成导致了σ-氢键的弯曲,两个二聚体氢键相互作用能随着σ-氢键键长的增加而降低,并且两个氢键二聚体的相互作用能的贡献主要来自于σ-氢键.Ab initio molecular orbital in conjunction with different basis sets calculations were performed to study the hydrogen bond in the CH2O2-M（M = HE, H2O） dimers. The geometric structures, vibrational {requencies and interaction energies were calculated by both standard and CP-corrected methods. In addition, the origin of the hydrogen bond were discused through the NBO analysis. The results indicated that the formation of π-type hydrogen bond produces the bend of σ-type hydrogen bond, and along with the increase of σ-type hydrogen bond length, the interaction energies of hydrogen bonds decreases. In addition, the main contribution of the interaction energies of CH2O2 - M（M = HE,H2O） dimers is due to σ-type hydrogen bond.

关 键 词：σ-氢键 π-氢键 二级微扰理论 

分 类 号：O643[理学—物理化学]