...
首页> 外文期刊>journal of chemical physics >Bidimensional tunneling dynamics of malonaldehyde and hydrogenoxalate anion. A comparative study
【24h】

Bidimensional tunneling dynamics of malonaldehyde and hydrogenoxalate anion. A comparative study

机译:Bidimensional tunneling dynamics of malonaldehyde and hydrogenoxalate anion. A comparative study

获取原文
           

摘要

Onehyphen;dimensional and bidimensional tunneling splittings have been calculated in malonaldehyde (MA) and hydrogenoxalate anion (HX) systems. Two different monodimensional paths have been considered: the intrinsic reaction path (IRP) and the linear reaction path (LRP). A bidimensional model that includes the coupling between the proton transfer motion and the vibration of the heavy atoms is then used. We find that with the bidimensional model the splittings are 2 orders of magnitude greater than the monodimensional ones, and close to the previous experimental and theoretical values for the MA when zero point energy is introduced. At all levels of calculation we obtain that the splitting is greater in the MA than in the HX. This fact is attributed to the different size of the rings through which the proton transfer occurs.

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号