Potential Energy Surfaces Calculations for the Collisions of an Alkali or Alkaline Earth Metal Atom with Small Molecules or Carbon Containing Free Radicals
碩士 === 中國文化大學 === 應用化學研究所 === 91 === In this study, we reported the properties at M* + CH and M* + C2H2, where M is either an alkali（Li）or alkaline（Be）metal atom. Electronic energies along the proposed reaction coordinates have been calculated at the CASSCF level using the ROOS basis set. Li（22P） +...
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Format: | Others |
| Language: | zh-TW |
| Published: |
2003
|
| Online Access: | http://ndltd.ncl.edu.tw/handle/79509899147696416690 |
| Summary: | 碩士 === 中國文化大學 === 應用化學研究所 === 91 === In this study, we reported the properties at M* + CH and M* + C2H2, where M is either an alkali（Li）or alkaline（Be）metal atom. Electronic energies along the proposed reaction coordinates have been calculated at the CASSCF level using the ROOS basis set. Li（22P） + CH（X2Π） → LiC + H and Li（22P） + CH （X2Π）→ LiH + C are both endothermic on the triplet surface in our study. For the Be（23P） + CH → BeC + H, Be 2p orbital may have a π-overlap with CH（X2Π） px or py orbital to produce a stable BeCH intermediate. For the insertion reaction of M *+ C2H2 (where M is Li or Be), the alkaline earth metal (Be) may be able to transition from 2A’ to 1A’, due to a small energy gap between them and this is an exothermic reaction. Transition between 2A’ and 1A’ is not likely to occur due to a large energy gap.
|
|---|