金刚石（111）氢化表面脱氢势垒的量子化学研究  

Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface

作　　者：荣垂庆[1] 李延欣[1] 

机构地区：[1]吉林大学原子与分子物理研究所,空军长春飞行学院物理教研室

出　　处：《高等学校化学学报》1995年第4期613-617,共5页Chemical Journal of Chinese Universities

基　　金：国家攀登计划LSEC;国家自然科学基金

摘　　要：采用ＭＮＤＯ（ＵＨＦ）方法，计算金刚石（１１１）面的脱氢势垒．在与气相有机分子脱氢活化能实验值系统比较的基础上，在一组尺度不同的金刚石表面团簇模型上进行了计算，结果收敛于４２±４ｋＪ／ｍｏｌ．并与ＭＮＤＯ（ＲＨＦ）和ＡＭ１（ＵＨＦ、ＲＨＦ）方法给出的相应结果进行了比较。The hydrogen abstraction from the diamond surface involves three electrons,erefore,the potential barrier for H abstraction from the(111) surface of diamond has been culated by MNDO(UHF) method. On the basis of systematical comparison with the experimental active energies of gas-phase organic molecules, the calculated results for a group of clusters with increasing sizes converge to 41. 8±4. 2 kJ/mol. The reslts are also compared with the related results obtained by MNDO(RHF) and AM1(UHF and RHF).

关 键 词：金刚石 脱氢势垒 AM1法 MNDO法 活化能 

分 类 号：O635.1[理学—高分子化学] O641.121[理学—化学]