当前位置: X-MOL 学术Chem. Phys. Lett. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Tunneling and reflection in unimolecular reaction kinetic energy release distributions
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-01-06 , DOI: 10.1016/j.cplett.2017.12.075
K. Hansen

The kinetic energy release distributions in unimolecular reactions is calculated with detailed balance theory, taking into account the tunneling and the reflection coefficient in three different types of transition states; i) a saddle point corresponding to a standard RRKM-type theory, ii) an attachment Langevin cross section, and iii) an absorbing sphere potential at short range, without long range interactions. Corrections are significant in the one dimensional saddle point states. Very light and lightly bound absorbing systems will show measurable effects in decays from the absorbing sphere, whereas the Langevin cross section is essentially unchanged.



中文翻译:

单分子反应动能释放分布中的隧穿和反射

考虑到三种不同类型过渡态中的隧穿和反射系数,采用详细的平衡理论计算了单分子反应中的动能释放分布。i)对应于标准RRKM型理论的鞍点,ii)附着兰格文横截面,iii)短距离的吸收球势,没有长距离的相互作用。校正在一维鞍点状态中很重要。轻度和轻度结合的吸收系统将在吸收球的衰减中显示出可测量的效果,而兰格文横截面基本上没有变化。

更新日期:2018-01-06
down
wechat
bug