首页> 外文期刊>journal of chemical physics >A selfhyphen;consistent eikonal treatment of diabatic rearrangement: Model H++H2calculationsa)
【24h】

A selfhyphen;consistent eikonal treatment of diabatic rearrangement: Model H++H2calculationsa)

机译:A selfhyphen;consistent eikonal treatment of diabatic rearrangement: Model H++H2calculationsa)

获取原文
           

摘要

An eikonal treatment of nonadiabatic reactions, in which nuclear positions and momenta are selfhyphen;consistently coupled to electronic transition amplitudes in a Hamiltonian formalism, is applied to H++H2collisions where both electron transfer and nuclear rearrangement may occur. The approach is based on the diabatic electronic representation and uses potential energy surfaces and momentum couplings obtained within the method of diatomicshyphen;inhyphen;molecules. Equations of motion are obtained for hyperspherical coordinates in a model collinear treatment. Calculations carried out at collision energies 1 eV above then=4 threshold of H2illustrate reactive and nonreactive processes, electron transfer, and translationalhyphen;vibrational energy transfer. Results for total electron transfer probabilities are compared with other calculations within the same model.

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